PubChemLite - Chembl129812 (C21H22ClN5O5S2)

Structural Information

Molecular Formula

SMILES

CCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)C)Cl)SCC(=O)O

InChI

InChI=1S/C21H22ClN5O5S2/c1-3-8-27-12-23-25-21(27)26-34(31,32)18-9-15(16(22)10-17(18)33-11-19(28)29)20(30)24-14-6-4-13(2)5-7-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,24,30)(H,25,26)(H,28,29)

InChIKey

MHYBYKMUCCTHJG-UHFFFAOYSA-N

Compound name

2-[5-chloro-4-[(4-methylphenyl)carbamoyl]-2-[(4-propyl-1,2,4-triazol-3-yl)sulfamoyl]phenyl]sulfanylacetic 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]+	524.08238	216.4
[M+Na]+	546.06432	223.1
[M-H]-	522.06782	221.7
[M+NH4]+	541.10892	220.4
[M+K]+	562.03826	215.5
[M+H-H2O]+	506.07236	208.6
[M+HCOO]-	568.07330	220.5
[M+CH3COO]-	582.08895	240.3
[M+Na-2H]-	544.04977	215.4
[M]+	523.07455	223.7
[M]-	523.07565	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.08238

216.4

[M+Na]+

546.06432

223.1

[M-H]-

522.06782

221.7

[M+NH4]+

541.10892

220.4

[M+K]+

562.03826

215.5

[M+H-H2O]+

506.07236

208.6

[M+HCOO]-

568.07330

220.5

[M+CH3COO]-

582.08895

240.3

[M+Na-2H]-

544.04977

215.4

[M]+

523.07455

223.7

[M]-

523.07565

223.7

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

Chembl129812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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