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

812
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

literature stripe

Patent stripe

patents stripe