PubChemLite - N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]thiophene-2-carboxamide (C27H23N3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4=CC=CS4)C5=CC=CC=C5

InChI

InChI=1S/C27H23N3O3S/c1-33-20-12-7-11-19(17-20)27(18-9-3-2-4-10-18)21-13-5-6-14-22(21)28-26(32)24(30-27)29-25(31)23-15-8-16-34-23/h2-17,24,30H,1H3,(H,28,32)(H,29,31)

InChIKey

UCPCAJOITSQMHL-UHFFFAOYSA-N

Compound name

N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]thiophene-2-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]+	470.15331	217.9
[M+Na]+	492.13525	222.6
[M-H]-	468.13875	227.0
[M+NH4]+	487.17985	225.4
[M+K]+	508.10919	219.2
[M+H-H2O]+	452.14329	208.2
[M+HCOO]-	514.14423	228.5
[M+CH3COO]-	528.15988	223.8
[M+Na-2H]-	490.12070	216.9
[M]+	469.14548	213.3
[M]-	469.14658	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15331

217.9

[M+Na]+

492.13525

222.6

[M-H]-

468.13875

227.0

[M+NH4]+

487.17985

225.4

[M+K]+

508.10919

219.2

[M+H-H2O]+

452.14329

208.2

[M+HCOO]-

514.14423

228.5

[M+CH3COO]-

528.15988

223.8

[M+Na-2H]-

490.12070

216.9

[M]+

469.14548

213.3

[M]-

469.14658

213.3

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

N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe