CID 13756

Demoxepam

Structural Information

Molecular Formula
C15H11ClN2O2
SMILES
C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2
InChIKey
PSADRZMLSXCSAS-UHFFFAOYSA-N
Compound name
7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

1831
Patents

286.0509 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05818 160.6
[M+Na]+ 309.04012 171.9
[M-H]- 285.04362 166.1
[M+NH4]+ 304.08472 174.6
[M+K]+ 325.01406 170.2
[M+H-H2O]+ 269.04816 152.8
[M+HCOO]- 331.04910 176.1
[M+CH3COO]- 345.06475 172.5
[M+Na-2H]- 307.02557 167.2
[M]+ 286.05035 160.7
[M]- 286.05145 160.7
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

patents stripe