CID 14396

Clobenzepam

Structural Information

Molecular Formula
C17H18ClN3O
SMILES
CN(C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKey
IDWVKNARDDZONS-UHFFFAOYSA-N
Compound name
2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1098
Patents

315.11383 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 170.9
[M+Na]+ 338.10305 180.0
[M-H]- 314.10655 174.8
[M+NH4]+ 333.14765 185.3
[M+K]+ 354.07699 178.3
[M+H-H2O]+ 298.11109 162.9
[M+HCOO]- 360.11203 184.2
[M+CH3COO]- 374.12768 181.3
[M+Na-2H]- 336.08850 176.0
[M]+ 315.11328 170.8
[M]- 315.11438 170.8
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