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

3
Patents

168.06088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 133.2
[M+Na]+ 191.050098 141.3
[M-H]- 167.053604 135.9
[M+NH4]+ 186.094703 154.0
[M+K]+ 207.024038 138.0
[M+H-H2O]+ 151.058140 128.0
[M+HCOO]- 213.059081 151.2
[M+CH3COO]- 227.074731 175.7
[M+Na-2H]- 189.035546 136.9
[M]+ 168.06033142 135.2
[M]- 168.06142858 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