PubChemLite - Nsc728643 (C22H18ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=C3C4=C(C=CC(=C4)Cl)N(C3=O)C(=O)C)C

InChI

InChI=1S/C22H18ClN5O4S/c1-12-10-13(2)25-22(24-12)27-33(31,32)17-7-5-16(6-8-17)26-20-18-11-15(23)4-9-19(18)28(14(3)29)21(20)30/h4-11H,1-3H3,(H,24,25,27)

InChIKey

LBXDQFROSDVFTN-UHFFFAOYSA-N

Compound name

4-[(1-acetyl-5-chloro-2-oxoindol-3-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)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]+	484.08408	215.6
[M+Na]+	506.06602	226.2
[M-H]-	482.06952	225.1
[M+NH4]+	501.11062	223.5
[M+K]+	522.03996	219.3
[M+H-H2O]+	466.07406	206.3
[M+HCOO]-	528.07500	226.4
[M+CH3COO]-	542.09065	240.6
[M+Na-2H]-	504.05147	216.0
[M]+	483.07625	223.0
[M]-	483.07735	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08408

215.6

[M+Na]+

506.06602

226.2

[M-H]-

482.06952

225.1

[M+NH4]+

501.11062

223.5

[M+K]+

522.03996

219.3

[M+H-H2O]+

466.07406

206.3

[M+HCOO]-

528.07500

226.4

[M+CH3COO]-

542.09065

240.6

[M+Na-2H]-

504.05147

216.0

[M]+

483.07625

223.0

[M]-

483.07735

223.0

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

Nsc728643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe