PubChemLite - Schembl4605031 (C24H23N3O5S)

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)OC

InChI

InChI=1S/C24H23N3O5S/c1-15-11-19(33(26,29)30)6-7-20(15)27-24(28)13-17-4-9-22(23(12-17)31-3)32-21-8-5-18(14-25)10-16(21)2/h4-12H,13H2,1-3H3,(H,27,28)(H2,26,29,30)

InChIKey

CFIMPHCJHSUFFA-UHFFFAOYSA-N

Compound name

2-[4-(4-cyano-2-methylphenoxy)-3-methoxyphenyl]-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]+	466.14311	224.4
[M+Na]+	488.12505	233.0
[M-H]-	464.12855	231.8
[M+NH4]+	483.16965	230.8
[M+K]+	504.09899	227.3
[M+H-H2O]+	448.13309	208.2
[M+HCOO]-	510.13403	237.5
[M+CH3COO]-	524.14968	244.8
[M+Na-2H]-	486.11050	222.1
[M]+	465.13528	223.5
[M]-	465.13638	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14311

224.4

[M+Na]+

488.12505

233.0

[M-H]-

464.12855

231.8

[M+NH4]+

483.16965

230.8

[M+K]+

504.09899

227.3

[M+H-H2O]+

448.13309

208.2

[M+HCOO]-

510.13403

237.5

[M+CH3COO]-

524.14968

244.8

[M+Na-2H]-

486.11050

222.1

[M]+

465.13528

223.5

[M]-

465.13638

223.5

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

Schembl4605031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe