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

5
Annotation Hits: 218
References: 3956
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]+	157.014016	124.2
[M+Na]+	178.995958	134.6
[M-H]-	154.999464	128.8
[M+NH4]+	174.040563	146.6
[M+K]+	194.969898	130.8
[M+H-H2O]+	139.004000	119.4
[M+HCOO]-	201.004941	138.2
[M+CH3COO]-	215.020591	176.6
[M+Na-2H]-	176.981406	126.3
[M]+	156.00619142	127.1
[M]-	156.00728858	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe