CID 11596380

Chembl380498

Structural Information

Molecular Formula
C20H14ClN3O2S
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=CC(=C3)Cl)NC(=O)C4=CC=CS4
InChI
InChI=1S/C20H14ClN3O2S/c21-13-8-9-14-15(11-13)22-20(26)18(24-19(25)16-7-4-10-27-16)23-17(14)12-5-2-1-3-6-12/h1-11,18H,(H,22,26)(H,24,25)
InChIKey
QNBKVYXUQQBQCY-UHFFFAOYSA-N
Compound name
N-(8-chloro-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

395.04953 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05681 193.8
[M+Na]+ 418.03875 202.2
[M-H]- 394.04225 202.0
[M+NH4]+ 413.08335 204.9
[M+K]+ 434.01269 199.1
[M+H-H2O]+ 378.04679 185.4
[M+HCOO]- 440.04773 203.9
[M+CH3COO]- 454.06338 202.7
[M+Na-2H]- 416.02420 193.4
[M]+ 395.04898 192.9
[M]- 395.05008 192.9
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.