CID 5279127

N-(benzothiophene-3-carbonyl)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

Structural Information

Molecular Formula
C25H17N3O3S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)C(=O)NC(=O)C4=CSC5=CC=CC=C54
InChI
InChI=1S/C25H17N3O3S/c29-23(18-14-32-20-13-7-5-10-16(18)20)28-25(31)22-24(30)26-19-12-6-4-11-17(19)21(27-22)15-8-2-1-3-9-15/h1-14,22H,(H,26,30)(H,28,29,31)
InChIKey
BTPXNBAICCYYAU-UHFFFAOYSA-N
Compound name
N-(1-benzothiophene-3-carbonyl)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.09906 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.10634 208.2
[M+Na]+ 462.08828 215.3
[M-H]- 438.09178 217.6
[M+NH4]+ 457.13288 217.2
[M+K]+ 478.06222 212.7
[M+H-H2O]+ 422.09632 200.2
[M+HCOO]- 484.09726 221.3
[M+CH3COO]- 498.11291 216.0
[M+Na-2H]- 460.07373 209.0
[M]+ 439.09851 207.2
[M]- 439.09961 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.