PubChemLite - 29822-00-2 (C22H21N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=CC=CC=C4)C

InChI

InChI=1S/C22H21N7O3S/c1-14-13-20(24-16(3)23-14)28-33(31,32)19-11-9-17(10-12-19)25-26-21-15(2)27-29(22(21)30)18-7-5-4-6-8-18/h4-13,21H,1-3H3,(H,23,24,28)

InChIKey

LSCJCAMSAXFPGW-UHFFFAOYSA-N

Compound name

N-(2,6-dimethylpyrimidin-4-yl)-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonamide

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]+	464.14995	212.3
[M+Na]+	486.13189	221.6
[M-H]-	462.13539	224.0
[M+NH4]+	481.17649	217.8
[M+K]+	502.10583	214.8
[M+H-H2O]+	446.13993	200.3
[M+HCOO]-	508.14087	231.1
[M+CH3COO]-	522.15652	242.4
[M+Na-2H]-	484.11734	215.0
[M]+	463.14212	217.0
[M]-	463.14322	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14995

212.3

[M+Na]+

486.13189

221.6

[M-H]-

462.13539

224.0

[M+NH4]+

481.17649

217.8

[M+K]+

502.10583

214.8

[M+H-H2O]+

446.13993

200.3

[M+HCOO]-

508.14087

231.1

[M+CH3COO]-

522.15652

242.4

[M+Na-2H]-

484.11734

215.0

[M]+

463.14212

217.0

[M]-

463.14322

217.0

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

29822-00-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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