CID 12306960

5-methyl-2-sulfanylphenol

Structural Information

Molecular Formula
C7H8OS
SMILES
CC1=CC(=C(C=C1)S)O
InChI
InChI=1S/C7H8OS/c1-5-2-3-7(9)6(8)4-5/h2-4,8-9H,1H3
InChIKey
SXLBJFAJTHUSQF-UHFFFAOYSA-N
Compound name
5-methyl-2-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

140.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 123.4
[M+Na]+ 163.018808 133.3
[M-H]- 139.022314 126.9
[M+NH4]+ 158.063413 145.7
[M+K]+ 178.992748 130.6
[M+H-H2O]+ 123.026850 118.9
[M+HCOO]- 185.027791 142.1
[M+CH3COO]- 199.043441 170.8
[M+Na-2H]- 161.004256 127.6
[M]+ 140.02904142 125.2
[M]- 140.03013858 125.2
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