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]+ 362.095776 187.9
[M+Na]+ 384.077718 194.2
[M-H]- 360.081224 196.1
[M+NH4]+ 379.122323 199.0
[M+K]+ 400.051658 192.0
[M+H-H2O]+ 344.085760 179.5
[M+HCOO]- 406.086701 202.2
[M+CH3COO]- 420.102351 196.7
[M+Na-2H]- 382.063166 188.4
[M]+ 361.08795142 184.5
[M]- 361.08904858 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.