PubChemLite - Schembl4603721 (C25H25N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C#N)OC2=C(C(=C(C=C2)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)C)C

InChI

InChI=1S/C25H25N3O4S/c1-15-12-21(33(27,30)31)7-8-22(15)28-25(29)13-20-6-10-24(18(4)17(20)3)32-23-9-5-19(14-26)11-16(23)2/h5-12H,13H2,1-4H3,(H,28,29)(H2,27,30,31)

InChIKey

XQMINNZVEVGGQC-UHFFFAOYSA-N

Compound name

2-[4-(4-cyano-2-methylphenoxy)-2,3-dimethylphenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

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]+	464.16388	226.0
[M+Na]+	486.14582	235.3
[M-H]-	462.14932	233.7
[M+NH4]+	481.19042	232.9
[M+K]+	502.11976	228.8
[M+H-H2O]+	446.15386	210.1
[M+HCOO]-	508.15480	238.6
[M+CH3COO]-	522.17045	246.6
[M+Na-2H]-	484.13127	222.4
[M]+	463.15605	224.6
[M]-	463.15715	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.16388

226.0

[M+Na]+

486.14582

235.3

[M-H]-

462.14932

233.7

[M+NH4]+

481.19042

232.9

[M+K]+

502.11976

228.8

[M+H-H2O]+

446.15386

210.1

[M+HCOO]-

508.15480

238.6

[M+CH3COO]-

522.17045

246.6

[M+Na-2H]-

484.13127

222.4

[M]+

463.15605

224.6

[M]-

463.15715

224.6

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

Schembl4603721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe