PubChemLite - 5-chloro-3-(3,5-dimethyl-benzenesulfonyl)-1h-indole-2-carboxylic acid [(hydrazinocarbonylmethyl-carbamoyl)-methyl]-amide (C21H22ClN5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22ClN5O5S/c1-11-5-12(2)7-14(6-11)33(31,32)20-15-8-13(22)3-4-16(15)26-19(20)21(30)25-9-17(28)24-10-18(29)27-23/h3-8,26H,9-10,23H2,1-2H3,(H,24,28)(H,25,30)(H,27,29)

InChIKey

JRJSYDNNMRUTFB-UHFFFAOYSA-N

Compound name

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-hydrazinyl-2-oxoethyl)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]+	492.11031	212.5
[M+Na]+	514.09225	218.6
[M-H]-	490.09575	218.0
[M+NH4]+	509.13685	220.5
[M+K]+	530.06619	213.0
[M+H-H2O]+	474.10029	205.7
[M+HCOO]-	536.10123	224.5
[M+CH3COO]-	550.11688	242.6
[M+Na-2H]-	512.07770	213.2
[M]+	491.10248	217.6
[M]-	491.10358	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.11031

212.5

[M+Na]+

514.09225

218.6

[M-H]-

490.09575

218.0

[M+NH4]+

509.13685

220.5

[M+K]+

530.06619

213.0

[M+H-H2O]+

474.10029

205.7

[M+HCOO]-

536.10123

224.5

[M+CH3COO]-

550.11688

242.6

[M+Na-2H]-

512.07770

213.2

[M]+

491.10248

217.6

[M]-

491.10358

217.6

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 [(hydrazinocarbonylmethyl-carbamoyl)-methyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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