CID 3032891

32047-76-0

Structural Information

Molecular Formula

C₁₃H₁₀N₂S

SMILES

C1=CC=C2C(=C1)C(=S)NC3=CC=CC=C3N2

InChI

InChI=1S/C13H10N2S/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16)

InChIKey

SZTCVSWEXLJTPD-UHFFFAOYSA-N

Compound name

5,11-dihydrobenzo[b][1,4]benzodiazepine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 226.05647 Da
Monoisotopic Mass: 3.0
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]+	227.063746	147.5
[M+Na]+	249.045688	155.4
[M-H]-	225.049194	149.0
[M+NH4]+	244.090293	163.5
[M+K]+	265.019628	152.5
[M+H-H2O]+	209.053730	141.8
[M+HCOO]-	271.054671	158.6
[M+CH3COO]-	285.070321	158.0
[M+Na-2H]-	247.031136	153.3
[M]+	226.05592142	142.0
[M]-	226.05701858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe