CID 2811

Clotiazepam

Structural Information

Molecular Formula

C₁₆H₁₅ClN₂OS

SMILES

CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C

InChI

InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

InChIKey

CHBRHODLKOZEPZ-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-7-ethyl-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 71
References: 6551
Patents: 318.05936 Da
Monoisotopic Mass: 3.5
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]+	319.06664	172.1
[M+Na]+	341.04858	182.9
[M-H]-	317.05208	179.0
[M+NH4]+	336.09318	188.1
[M+K]+	357.02252	180.6
[M+H-H2O]+	301.05662	164.8
[M+HCOO]-	363.05756	183.0
[M+CH3COO]-	377.07321	183.5
[M+Na-2H]-	339.03403	171.0
[M]+	318.05881	174.5
[M]-	318.05991	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe