PubChemLite - Nsc645662 (C26H21N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=N/C(=C\C3=CC=C(C=C3)N(CCC#N)S(=O)(=O)C4=CC=CC=C4)/C(=O)O2

InChI

InChI=1S/C26H21N3O4S/c27-16-7-17-29(34(31,32)23-10-5-2-6-11-23)22-14-12-21(13-15-22)18-24-26(30)33-25(28-24)19-20-8-3-1-4-9-20/h1-6,8-15,18H,7,17,19H2/b24-18-

InChIKey

MAXPNGCWIHJGTL-MOHJPFBDSA-N

Compound name

N-[4-[(Z)-(2-benzyl-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]+	472.13255	226.3
[M+Na]+	494.11449	235.1
[M-H]-	470.11799	236.2
[M+NH4]+	489.15909	231.9
[M+K]+	510.08843	227.7
[M+H-H2O]+	454.12253	209.1
[M+HCOO]-	516.12347	238.9
[M+CH3COO]-	530.13912	240.7
[M+Na-2H]-	492.09994	224.6
[M]+	471.12472	224.2
[M]-	471.12582	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13255

226.3

[M+Na]+

494.11449

235.1

[M-H]-

470.11799

236.2

[M+NH4]+

489.15909

231.9

[M+K]+

510.08843

227.7

[M+H-H2O]+

454.12253

209.1

[M+HCOO]-

516.12347

238.9

[M+CH3COO]-

530.13912

240.7

[M+Na-2H]-

492.09994

224.6

[M]+

471.12472

224.2

[M]-

471.12582

224.2

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

Nsc645662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe