PubChemLite - Nsc638221 (C20H20ClN5O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N(CCC#N)C1=CC=C(C=C1)/C=N/NC(=O)CC(=O)NC2=CC(=CC=C2)Cl

InChI

InChI=1S/C20H20ClN5O4S/c1-31(29,30)26(11-3-10-22)18-8-6-15(7-9-18)14-23-25-20(28)13-19(27)24-17-5-2-4-16(21)12-17/h2,4-9,12,14H,3,11,13H2,1H3,(H,24,27)(H,25,28)/b23-14+

InChIKey

NJTQWLVWXRVHJC-OEAKJJBVSA-N

Compound name

N-(3-chlorophenyl)-N'-[(E)-[4-[2-cyanoethyl(methylsulfonyl)amino]phenyl]methylideneamino]propanediamide

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]+	462.09972	220.2
[M+Na]+	484.08166	226.1
[M-H]-	460.08516	227.1
[M+NH4]+	479.12626	228.0
[M+K]+	500.05560	221.5
[M+H-H2O]+	444.08970	204.8
[M+HCOO]-	506.09064	232.8
[M+CH3COO]-	520.10629	247.0
[M+Na-2H]-	482.06711	220.1
[M]+	461.09189	220.2
[M]-	461.09299	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.09972

220.2

[M+Na]+

484.08166

226.1

[M-H]-

460.08516

227.1

[M+NH4]+

479.12626

228.0

[M+K]+

500.05560

221.5

[M+H-H2O]+

444.08970

204.8

[M+HCOO]-

506.09064

232.8

[M+CH3COO]-

520.10629

247.0

[M+Na-2H]-

482.06711

220.1

[M]+

461.09189

220.2

[M]-

461.09299

220.2

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

Nsc638221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe