CID 135412795

Bentazepam

Structural Information

Molecular Formula
C17H16N2OS
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=O)CN=C3C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKey
AIZFEOPQVZBNGH-UHFFFAOYSA-N
Compound name
5-phenyl-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

4653
Patents

296.09833 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 169.7
[M+Na]+ 319.08755 176.6
[M-H]- 295.09105 175.2
[M+NH4]+ 314.13215 185.0
[M+K]+ 335.06149 173.6
[M+H-H2O]+ 279.09559 162.8
[M+HCOO]- 341.09653 180.5
[M+CH3COO]- 355.11218 179.3
[M+Na-2H]- 317.07300 170.5
[M]+ 296.09778 164.7
[M]- 296.09888 164.7
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