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

2
Annotation Hits: 0
References: 8
Patents: 342.07712 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.084396	174.8
[M+Na]+	365.066338	185.0
[M-H]-	341.069844	181.3
[M+NH4]+	360.110943	187.3
[M+K]+	381.040278	184.5
[M+H-H2O]+	325.074380	166.3
[M+HCOO]-	387.075321	188.9
[M+CH3COO]-	401.090971	185.8
[M+Na-2H]-	363.051786	177.8
[M]+	342.07657142	176.7
[M]-	342.07766858	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe