CID 3045933

Brn 1043110

Structural Information

Molecular Formula

C₂₂H₂₂N₄S

SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4NC5=CSC=C53

InChI

InChI=1S/C22H22N4S/c1-2-6-17(7-3-1)14-25-10-12-26(13-11-25)22-18-15-27-16-21(18)23-19-8-4-5-9-20(19)24-22/h1-9,15-16,23H,10-14H2

InChIKey

MPLQFWYFQDTDNO-UHFFFAOYSA-N

Compound name

4-(4-benzylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 374.15652 Da
Monoisotopic Mass: 3.6
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]+	375.16380	192.0
[M+Na]+	397.14574	198.8
[M-H]-	373.14924	197.5
[M+NH4]+	392.19034	201.5
[M+K]+	413.11968	193.7
[M+H-H2O]+	357.15378	181.4
[M+HCOO]-	419.15472	199.9
[M+CH3COO]-	433.17037	199.1
[M+Na-2H]-	395.13119	192.1
[M]+	374.15597	186.3
[M]-	374.15707	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe