CID 72793

Diazepam n-oxide

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
CN1C(=O)C[N+](=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3)[O-]
InChI
InChI=1S/C16H13ClN2O2/c1-18-14-8-7-12(17)9-13(14)16(19(21)10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
FPRDNGOSKVGXHA-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

300.06656 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 169.2
[M+Na]+ 323.05578 178.7
[M-H]- 299.05928 174.1
[M+NH4]+ 318.10038 182.1
[M+K]+ 339.02972 172.8
[M+H-H2O]+ 283.06382 165.3
[M+HCOO]- 345.06476 183.1
[M+CH3COO]- 359.08041 195.3
[M+Na-2H]- 321.04123 175.0
[M]+ 300.06601 166.5
[M]- 300.06711 166.5
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

patents stripe