PubChemLite - Nsc645660 (C26H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCC#N)S(=O)(=O)C2=CC=CC=C2)/C=C\3/C(=O)OC(=N3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H20ClN3O4S/c1-18-16-22(30(15-5-14-28)35(32,33)23-6-3-2-4-7-23)13-10-20(18)17-24-26(31)34-25(29-24)19-8-11-21(27)12-9-19/h2-4,6-13,16-17H,5,15H2,1H3/b24-17-

InChIKey

SGPCTWSCYPAHIE-ULJHMMPZSA-N

Compound name

N-[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylphenyl]-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]+	506.09358	234.1
[M+Na]+	528.07552	245.1
[M-H]-	504.07902	244.8
[M+NH4]+	523.12012	240.0
[M+K]+	544.04946	236.8
[M+H-H2O]+	488.08356	217.8
[M+HCOO]-	550.08450	242.6
[M+CH3COO]-	564.10015	245.9
[M+Na-2H]-	526.06097	230.9
[M]+	505.08575	235.1
[M]-	505.08685	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.09358

234.1

[M+Na]+

528.07552

245.1

[M-H]-

504.07902

244.8

[M+NH4]+

523.12012

240.0

[M+K]+

544.04946

236.8

[M+H-H2O]+

488.08356

217.8

[M+HCOO]-

550.08450

242.6

[M+CH3COO]-

564.10015

245.9

[M+Na-2H]-

526.06097

230.9

[M]+

505.08575

235.1

[M]-

505.08685

235.1

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

Nsc645660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe