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

3938
Patents

156.00674 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.01402 124.2
[M+Na]+ 178.99596 134.6
[M-H]- 154.99946 128.8
[M+NH4]+ 174.04056 146.6
[M+K]+ 194.96990 130.8
[M+H-H2O]+ 139.00400 119.4
[M+HCOO]- 201.00494 138.2
[M+CH3COO]- 215.02059 176.6
[M+Na-2H]- 176.98141 126.3
[M]+ 156.00619 127.1
[M]- 156.00729 127.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.