CID 86793

Temazepam acetate

Structural Information

Molecular Formula
C18H15ClN2O3
SMILES
CC(=O)OC1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)C
InChI
InChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3
InChIKey
PTWWAHZQIATUFG-UHFFFAOYSA-N
Compound name
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

342.07712 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08440 174.8
[M+Na]+ 365.06634 185.0
[M-H]- 341.06984 181.3
[M+NH4]+ 360.11094 187.3
[M+K]+ 381.04028 184.5
[M+H-H2O]+ 325.07438 166.3
[M+HCOO]- 387.07532 188.9
[M+CH3COO]- 401.09097 185.8
[M+Na-2H]- 363.05179 177.8
[M]+ 342.07657 176.7
[M]- 342.07767 176.8
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