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 137.0
[M+Na]+ 205.06576 145.6
[M-H]- 181.06926 139.9
[M+NH4]+ 200.11036 157.6
[M+K]+ 221.03970 142.1
[M+H-H2O]+ 165.07380 131.8
[M+HCOO]- 227.07474 154.7
[M+CH3COO]- 241.09039 179.8
[M+Na-2H]- 203.05121 139.6
[M]+ 182.07599 139.8
[M]- 182.07709 139.8
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.