CID 11617468

Chembl380119

Structural Information

Molecular Formula
C20H15N3O2S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=CC=CS4
InChI
InChI=1S/C20H15N3O2S/c24-19(16-11-6-12-26-16)23-18-20(25)21-15-10-5-4-9-14(15)17(22-18)13-7-2-1-3-8-13/h1-12,18H,(H,21,25)(H,23,24)
InChIKey
OGYWKBJFCNOLNS-UHFFFAOYSA-N
Compound name
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.0885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09578 187.9
[M+Na]+ 384.07772 194.2
[M-H]- 360.08122 196.1
[M+NH4]+ 379.12232 199.0
[M+K]+ 400.05166 192.0
[M+H-H2O]+ 344.08576 179.5
[M+HCOO]- 406.08670 202.2
[M+CH3COO]- 420.10235 196.7
[M+Na-2H]- 382.06317 188.4
[M]+ 361.08795 184.5
[M]- 361.08905 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.