PubChemLite - Chembl129707 (C20H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NC(C)C(=O)NN)C

InChI

InChI=1S/C20H21ClN4O4S/c1-10-6-11(2)8-14(7-10)30(28,29)18-15-9-13(21)4-5-16(15)24-17(18)20(27)23-12(3)19(26)25-22/h4-9,12,24H,22H2,1-3H3,(H,23,27)(H,25,26)

InChIKey

KYYAGTFQGRZDKI-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(1-hydrazinyl-1-oxopropan-2-yl)-1H-indole-2-carboxamide

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]+	449.10448	203.6
[M+Na]+	471.08642	211.3
[M-H]-	447.08992	209.4
[M+NH4]+	466.13102	214.0
[M+K]+	487.06036	205.3
[M+H-H2O]+	431.09446	197.4
[M+HCOO]-	493.09540	214.7
[M+CH3COO]-	507.11105	233.1
[M+Na-2H]-	469.07187	203.3
[M]+	448.09665	208.6
[M]-	448.09775	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10448

203.6

[M+Na]+

471.08642

211.3

[M-H]-

447.08992

209.4

[M+NH4]+

466.13102

214.0

[M+K]+

487.06036

205.3

[M+H-H2O]+

431.09446

197.4

[M+HCOO]-

493.09540

214.7

[M+CH3COO]-

507.11105

233.1

[M+Na-2H]-

469.07187

203.3

[M]+

448.09665

208.6

[M]-

448.09775

208.6

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

Chembl129707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe