PubChemLite - Schembl5209542 (C31H34N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCSCC5

InChI

InChI=1S/C31H34N2O2S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-16-35-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-17-36-18-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)

InChIKey

HJPAWRVVDXJZRN-UHFFFAOYSA-N

Compound name

7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

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]+	499.24138	226.1
[M+Na]+	521.22332	226.1
[M-H]-	497.22682	239.2
[M+NH4]+	516.26792	231.4
[M+K]+	537.19726	226.7
[M+H-H2O]+	481.23136	216.5
[M+HCOO]-	543.23230	237.1
[M+CH3COO]-	557.24795	231.3
[M+Na-2H]-	519.20877	223.8
[M]+	498.23355	221.2
[M]-	498.23465	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24138

226.1

[M+Na]+

521.22332

226.1

[M-H]-

497.22682

239.2

[M+NH4]+

516.26792

231.4

[M+K]+

537.19726

226.7

[M+H-H2O]+

481.23136

216.5

[M+HCOO]-

543.23230

237.1

[M+CH3COO]-

557.24795

231.3

[M+Na-2H]-

519.20877

223.8

[M]+

498.23355

221.2

[M]-

498.23465

221.2

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

Schembl5209542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe