CID 3057701

Brn 5298403

Structural Information

Molecular Formula

C₁₆H₁₈N₄S

SMILES

CN1CCN(CC1)C2=NC3=CSC=C3NC4=CC=CC=C42

InChI

InChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)16-12-4-2-3-5-13(12)17-14-10-21-11-15(14)18-16/h2-5,10-11,17H,6-9H2,1H3

InChIKey

DNKVNDSHBUYVIX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 298.1252 Da
Monoisotopic Mass: 2.1
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]+	299.13248	169.9
[M+Na]+	321.11442	181.6
[M+NH4]+	316.15902	177.9
[M+K]+	337.08836	175.0
[M-H]-	297.11792	172.7
[M+Na-2H]-	319.09987	174.9
[M]+	298.12465	172.9
[M]-	298.12575	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe