CID 586424

1,3-benzenedimethanethiol

Structural Information

Molecular Formula
C8H10S2
SMILES
C1=CC(=CC(=C1)CS)CS
InChI
InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
InChIKey
JSNABGZJVWSNOB-UHFFFAOYSA-N
Compound name
[3-(sulfanylmethyl)phenyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2680
Patents

170.0224 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02968 129.4
[M+Na]+ 193.01162 138.5
[M-H]- 169.01512 133.4
[M+NH4]+ 188.05622 150.9
[M+K]+ 208.98556 134.5
[M+H-H2O]+ 153.01966 124.1
[M+HCOO]- 215.02060 143.1
[M+CH3COO]- 229.03625 178.5
[M+Na-2H]- 190.99707 131.5
[M]+ 170.02185 132.2
[M]- 170.02295 132.2
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.