CID 2760020

4030-45-9

Structural Information

Molecular Formula
C9H12OS
SMILES
CC1=CC(=CC=C1)SCCO
InChI
InChI=1S/C9H12OS/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3
InChIKey
XSSMQZPIQCALIN-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.06088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 133.2
[M+Na]+ 191.05010 141.3
[M-H]- 167.05360 135.9
[M+NH4]+ 186.09470 154.0
[M+K]+ 207.02404 138.0
[M+H-H2O]+ 151.05814 128.0
[M+HCOO]- 213.05908 151.2
[M+CH3COO]- 227.07473 175.7
[M+Na-2H]- 189.03555 136.9
[M]+ 168.06033 135.2
[M]- 168.06143 135.2
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