CID 81853

7379-51-3

Structural Information

Molecular Formula
C9H12OS
SMILES
CC1=CC(=CC(=C1SC)C)O
InChI
InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3
InChIKey
JGFZITGNFAVSKU-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-methylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

65
Patents

168.06088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 131.7
[M+Na]+ 191.05010 141.6
[M-H]- 167.05360 135.2
[M+NH4]+ 186.09470 153.1
[M+K]+ 207.02404 138.4
[M+H-H2O]+ 151.05814 127.0
[M+HCOO]- 213.05908 149.7
[M+CH3COO]- 227.07473 178.0
[M+Na-2H]- 189.03555 134.2
[M]+ 168.06033 134.5
[M]- 168.06143 134.5
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