CID 1688

4'-chlorodiazepam

Structural Information

Molecular Formula
C16H12Cl2N2O
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKey
PUMYFTJOWAJIKF-UHFFFAOYSA-N
Compound name
7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

610
References

312
Patents

318.03265 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03993 167.3
[M+Na]+ 341.02187 183.4
[M+NH4]+ 336.06647 175.6
[M+K]+ 356.99581 175.3
[M-H]- 317.02537 171.4
[M+Na-2H]- 339.00732 175.7
[M]+ 318.03210 171.6
[M]- 318.03320 171.6
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