CID 72706

3354-42-5

Structural Information

Molecular Formula

C₇H₄S₃

SMILES

C1=CC=C2C(=C1)C(=S)SS2

InChI

InChI=1S/C7H4S3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H

InChIKey

MIGJSZGTNIFSCC-UHFFFAOYSA-N

Compound name

1,2-benzodithiole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 183.94751 Da
Monoisotopic Mass: 2.6
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]+	184.95479	130.3
[M+Na]+	206.93673	143.6
[M-H]-	182.94023	135.6
[M+NH4]+	201.98133	154.2
[M+K]+	222.91067	137.3
[M+H-H2O]+	166.94477	126.8
[M+HCOO]-	228.94571	141.1
[M+CH3COO]-	242.96136	144.9
[M+Na-2H]-	204.92218	133.4
[M]+	183.94696	133.5
[M]-	183.94806	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe