PubChemLite - Chembl393422 (C21H15Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CC(=O)O)Cl)Cl

InChI

InChI=1S/C21H15Cl2N5O3S/c22-15-9-12(2-8-20(30)31)1-6-17(15)24-19(29)11-32-21-25-26-27-28(21)18-7-5-14(10-16(18)23)13-3-4-13/h1,5-7,9-10,13H,3-4,11H2,(H,24,29)(H,30,31)

InChIKey

YAHRSQPSOHWRFW-UHFFFAOYSA-N

Compound name

3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]prop-2-ynoic 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]+	488.03453	199.6
[M+Na]+	510.01647	214.8
[M-H]-	486.01997	204.1
[M+NH4]+	505.06107	201.1
[M+K]+	525.99041	202.1
[M+H-H2O]+	470.02451	187.3
[M+HCOO]-	532.02545	201.1
[M+CH3COO]-	546.04110	206.1
[M+Na-2H]-	508.00192	196.5
[M]+	487.02670	202.3
[M]-	487.02780	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.03453

199.6

[M+Na]+

510.01647

214.8

[M-H]-

486.01997

204.1

[M+NH4]+

505.06107

201.1

[M+K]+

525.99041

202.1

[M+H-H2O]+

470.02451

187.3

[M+HCOO]-

532.02545

201.1

[M+CH3COO]-

546.04110

206.1

[M+Na-2H]-

508.00192

196.5

[M]+

487.02670

202.3

[M]-

487.02780

202.3

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

Chembl393422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe