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
10
Annotation Hits

22189
References

133659
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 162.2
[M+Na]+ 307.06088 172.6
[M-H]- 283.06438 168.3
[M+NH4]+ 302.10548 176.8
[M+K]+ 323.03482 170.6
[M+H-H2O]+ 267.06892 153.8
[M+HCOO]- 329.06986 177.2
[M+CH3COO]- 343.08551 173.8
[M+Na-2H]- 305.04633 167.6
[M]+ 284.07111 161.5
[M]- 284.07221 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.