PubChemLite - Dipotassium 2-[[5-ethyl-3-[2'-(1h-tetrazol-5-yl)biphenyl-4-yl]methyl-1,3,4-thiadiazolin-2-ylidene]aminocarbonyl]-1-cyclopentenecarboxylate (C25H23N7O3S)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C(=NC(=O)C2=C(CCC2)C(=O)O)S1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)

InChIKey

UFZKNCXXIFQTNB-UHFFFAOYSA-N

Compound name

2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.16558	212.8
[M+Na]+	524.14752	221.3
[M-H]-	500.15102	223.5
[M+NH4]+	519.19212	216.5
[M+K]+	540.12146	214.3
[M+H-H2O]+	484.15556	203.0
[M+HCOO]-	546.15650	226.3
[M+CH3COO]-	560.17215	220.3
[M+Na-2H]-	522.13297	206.5
[M]+	501.15775	216.7
[M]-	501.15885	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16558

212.8

[M+Na]+

524.14752

221.3

[M-H]-

500.15102

223.5

[M+NH4]+

519.19212

216.5

[M+K]+

540.12146

214.3

[M+H-H2O]+

484.15556

203.0

[M+HCOO]-

546.15650

226.3

[M+CH3COO]-

560.17215

220.3

[M+Na-2H]-

522.13297

206.5

[M]+

501.15775

216.7

[M]-

501.15885

216.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dipotassium 2-[[5-ethyl-3-[2'-(1h-tetrazol-5-yl)biphenyl-4-yl]methyl-1,3,4-thiadiazolin-2-ylidene]aminocarbonyl]-1-cyclopentenecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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