CID 3045927

Brn 1027513

Structural Information

Molecular Formula

C₁₅H₁₅ClN₄S

SMILES

C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CSC=C42

InChI

InChI=1S/C15H15ClN4S/c16-10-1-2-12-13(7-10)19-15(20-5-3-17-4-6-20)11-8-21-9-14(11)18-12/h1-2,7-9,17-18H,3-6H2

InChIKey

UQBUQLHCFDFQCC-UHFFFAOYSA-N

Compound name

7-chloro-4-piperazin-1-yl-10H-thieno[3,4-b][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 318.0706 Da
Monoisotopic Mass: 2.3
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]+	319.07788	171.0
[M+Na]+	341.05982	180.0
[M-H]-	317.06332	172.6
[M+NH4]+	336.10442	183.5
[M+K]+	357.03376	175.4
[M+H-H2O]+	301.06786	161.6
[M+HCOO]-	363.06880	174.1
[M+CH3COO]-	377.08445	179.3
[M+Na-2H]-	339.04527	171.8
[M]+	318.07005	165.8
[M]-	318.07115	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe