PubChemLite - 539810-84-9 (C25H23N7O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CN4C5=CC=CC=C5N=N4

InChI

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

InChIKey

RCZNBYZLWHSZNG-UHFFFAOYSA-N

Compound name

2-[[5-(benzotriazol-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

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	215.1
[M+Na]+	524.14752	224.9
[M-H]-	500.15102	223.4
[M+NH4]+	519.19212	218.6
[M+K]+	540.12146	217.5
[M+H-H2O]+	484.15556	203.8
[M+HCOO]-	546.15650	229.2
[M+CH3COO]-	560.17215	222.7
[M+Na-2H]-	522.13297	214.4
[M]+	501.15775	223.6
[M]-	501.15885	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16558

215.1

[M+Na]+

524.14752

224.9

[M-H]-

500.15102

223.4

[M+NH4]+

519.19212

218.6

[M+K]+

540.12146

217.5

[M+H-H2O]+

484.15556

203.8

[M+HCOO]-

546.15650

229.2

[M+CH3COO]-

560.17215

222.7

[M+Na-2H]-

522.13297

214.4

[M]+

501.15775

223.6

[M]-

501.15885

223.6

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

539810-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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