CID 136896

4-(methylthio)benzenethiol

Structural Information

Molecular Formula
C7H8S2
SMILES
CSC1=CC=C(C=C1)S
InChI
InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey
KYMOWQQIZINTJZ-UHFFFAOYSA-N
Compound name
4-methylsulfanylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

835
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 125.0
[M+Na]+ 178.99596 134.6
[M-H]- 154.99946 129.3
[M+NH4]+ 174.04056 147.2
[M+K]+ 194.96990 130.8
[M+H-H2O]+ 139.00400 120.0
[M+HCOO]- 201.00494 139.1
[M+CH3COO]- 215.02059 175.5
[M+Na-2H]- 176.98141 127.7
[M]+ 156.00619 127.5
[M]- 156.00729 127.5
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.