CID 10334

Toluene-3,4-dithiol

Structural Information

Molecular Formula

C₇H₈S₂

SMILES

CC1=CC(=C(C=C1)S)S

InChI

InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

InChIKey

NIAAGQAEVGMHPM-UHFFFAOYSA-N

Compound name

4-methylbenzene-1,2-dithiol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 219
References: 3937
Patents: 156.00674 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]+	157.01402	127.8
[M+Na]+	178.99596	141.5
[M+NH4]+	174.04056	138.9
[M+K]+	194.96990	130.6
[M-H]-	154.99946	131.9
[M+Na-2H]-	176.98141	134.6
[M]+	156.00619	132.1
[M]-	156.00729	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe