CID 31892

23385-54-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

154.04524 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe