CID 18391

3-methyl-4-(methylthio)phenol

Structural Information

Molecular Formula
C8H10OS
SMILES
CC1=C(C=CC(=C1)O)SC
InChI
InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
InChIKey
VKALYYFVKBXHTF-UHFFFAOYSA-N
Compound name
3-methyl-4-methylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1100
Patents

154.04524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 128.0
[M+Na]+ 177.034458 137.4
[M-H]- 153.037964 131.3
[M+NH4]+ 172.079063 149.7
[M+K]+ 193.008398 134.4
[M+H-H2O]+ 137.042500 123.2
[M+HCOO]- 199.043441 146.3
[M+CH3COO]- 213.059091 173.8
[M+Na-2H]- 175.019906 131.6
[M]+ 154.04469142 130.1
[M]- 154.04578858 130.1
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