CID 5391

Temazepam

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

InChIKey

SEQDDYPDSLOBDC-UHFFFAOYSA-N

Compound name

7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1079
References: 39126
Patents: 300.06656 Da
Monoisotopic Mass: 2.2
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]+	301.073836	165.7
[M+Na]+	323.055778	176.5
[M-H]-	299.059284	171.1
[M+NH4]+	318.100383	179.4
[M+K]+	339.029718	174.8
[M+H-H2O]+	283.063820	157.8
[M+HCOO]-	345.064761	179.5
[M+CH3COO]-	359.080411	177.0
[M+Na-2H]-	321.041226	170.1
[M]+	300.06601142	165.2
[M]-	300.06710858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe