CID 3016

Diazepam

Structural Information

Molecular Formula
C16H13ClN2O
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
AAOVKJBEBIDNHE-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

22162
References

119736
Patents

284.07166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07894 162.7
[M+Na]+ 307.06088 178.1
[M+NH4]+ 302.10548 171.0
[M+K]+ 323.03482 170.5
[M-H]- 283.06438 166.9
[M+Na-2H]- 305.04633 171.4
[M]+ 284.07111 166.7
[M]- 284.07221 166.7
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