CID 3033608

74389-71-2

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

CC1CC(=S)NC2=CC=CC=C2N1

InChI

InChI=1S/C10H12N2S/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)

InChIKey

IZJYTDCZXXJUGJ-UHFFFAOYSA-N

Compound name

2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-4-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.07211 Da
Monoisotopic Mass: 1.8
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]+	193.07939	139.3
[M+Na]+	215.06133	149.7
[M+NH4]+	210.10593	147.3
[M+K]+	231.03527	142.9
[M-H]-	191.06483	140.5
[M+Na-2H]-	213.04678	143.9
[M]+	192.07156	141.5
[M]-	192.07266	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe