PubChemLite - 5-chloro-3-(3,5-dimethyl-benzenesulfonyl)-1h-indole-2-carboxylic acid [(1-hydrazinocarbonyl-ethylcarbamoyl)-methyl]-amide (C22H24ClN5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24ClN5O5S/c1-11-6-12(2)8-15(7-11)34(32,33)20-16-9-14(23)4-5-17(16)27-19(20)22(31)25-10-18(29)26-13(3)21(30)28-24/h4-9,13,27H,10,24H2,1-3H3,(H,25,31)(H,26,29)(H,28,30)

InChIKey

QKAHYBODDOOGDJ-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(1-hydrazinyl-1-oxopropan-2-yl)amino]-2-oxoethyl]-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]+	506.12596	216.3
[M+Na]+	528.10790	221.5
[M-H]-	504.11140	221.7
[M+NH4]+	523.15250	223.6
[M+K]+	544.08184	216.6
[M+H-H2O]+	488.11594	209.6
[M+HCOO]-	550.11688	227.0
[M+CH3COO]-	564.13253	246.4
[M+Na-2H]-	526.09335	215.7
[M]+	505.11813	221.3
[M]-	505.11923	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.12596

216.3

[M+Na]+

528.10790

221.5

[M-H]-

504.11140

221.7

[M+NH4]+

523.15250

223.6

[M+K]+

544.08184

216.6

[M+H-H2O]+

488.11594

209.6

[M+HCOO]-

550.11688

227.0

[M+CH3COO]-

564.13253

246.4

[M+Na-2H]-

526.09335

215.7

[M]+

505.11813

221.3

[M]-

505.11923

221.3

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

5-chloro-3-(3,5-dimethyl-benzenesulfonyl)-1h-indole-2-carboxylic acid [(1-hydrazinocarbonyl-ethylcarbamoyl)-methyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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