CID 5279366

Chembl309575

Structural Information

Molecular Formula
C23H19N3O2S
SMILES
CSC1=CC=C(C=C1)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C23H19N3O2S/c1-29-17-13-11-16(12-14-17)22(27)26-21-23(28)24-19-10-6-5-9-18(19)20(25-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,24,28)(H,26,27)
InChIKey
XIUXUGXORCTZSE-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

401.1198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12708 199.0
[M+Na]+ 424.10902 204.7
[M-H]- 400.11252 206.3
[M+NH4]+ 419.15362 206.8
[M+K]+ 440.08296 202.3
[M+H-H2O]+ 384.11706 189.6
[M+HCOO]- 446.11800 211.3
[M+CH3COO]- 460.13365 206.4
[M+Na-2H]- 422.09447 200.3
[M]+ 401.11925 195.8
[M]- 401.12035 195.8
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.