PubChemLite - Nsc642582 (C25H18ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)N(CCC#N)C2=CC=C(C=C2)/C=C\3/C(=O)OC(=N3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H18ClN3O4S/c26-20-11-9-19(10-12-20)24-28-23(25(30)33-24)17-18-7-13-21(14-8-18)29(16-4-15-27)34(31,32)22-5-2-1-3-6-22/h1-3,5-14,17H,4,16H2/b23-17-

InChIKey

NJNISDAJWQOXRV-QJOMJCCJSA-N

Compound name

N-[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-N-(2-cyanoethyl)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]+	492.07793	230.1
[M+Na]+	514.05987	240.9
[M-H]-	490.06337	240.6
[M+NH4]+	509.10447	236.3
[M+K]+	530.03381	232.5
[M+H-H2O]+	474.06791	213.7
[M+HCOO]-	536.06885	238.9
[M+CH3COO]-	550.08450	236.7
[M+Na-2H]-	512.04532	227.9
[M]+	491.07010	230.4
[M]-	491.07120	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.07793

230.1

[M+Na]+

514.05987

240.9

[M-H]-

490.06337

240.6

[M+NH4]+

509.10447

236.3

[M+K]+

530.03381

232.5

[M+H-H2O]+

474.06791

213.7

[M+HCOO]-

536.06885

238.9

[M+CH3COO]-

550.08450

236.7

[M+Na-2H]-

512.04532

227.9

[M]+

491.07010

230.4

[M]-

491.07120

230.4

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

Nsc642582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe