CID 3045973

Brn 1025499

Structural Information

Molecular Formula

C₁₆H₁₈N₄S

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2SC=C4

InChI

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

InChIKey

SBQAHBPDPPGHMZ-UHFFFAOYSA-N

Compound name

4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 298.1252 Da
Monoisotopic Mass: 2.5
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]+	299.13248	170.6
[M+Na]+	321.11442	178.4
[M-H]-	297.11792	173.7
[M+NH4]+	316.15902	183.6
[M+K]+	337.08836	175.1
[M+H-H2O]+	281.12246	161.2
[M+HCOO]-	343.12340	179.1
[M+CH3COO]-	357.13905	179.4
[M+Na-2H]-	319.09987	171.4
[M]+	298.12465	165.6
[M]-	298.12575	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe