CID 2758638

3,5-dimethylphenylthioethanol

Structural Information

Molecular Formula
C10H14OS
SMILES
CC1=CC(=CC(=C1)SCCO)C
InChI
InChI=1S/C10H14OS/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7,11H,3-4H2,1-2H3
InChIKey
XYWRMYBOBPDQHW-UHFFFAOYSA-N
Compound name
2-(3,5-dimethylphenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.07654 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08382 138.6
[M+Na]+ 205.06576 151.5
[M+NH4]+ 200.11036 148.1
[M+K]+ 221.03970 142.4
[M-H]- 181.06926 141.3
[M+Na-2H]- 203.05121 144.7
[M]+ 182.07599 141.8
[M]- 182.07709 141.8
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

No patent data available for this compound.