CID 115624

3-(o-tolylthio)-1,2-propanediol

Structural Information

Molecular Formula
C10H14O2S
SMILES
CC1=CC=CC=C1SCC(CO)O
InChI
InChI=1S/C10H14O2S/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
InChIKey
SQTKLANYSYZUQC-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)sulfanylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.07146 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.078736 142.1
[M+Na]+ 221.060678 148.8
[M-H]- 197.064184 143.1
[M+NH4]+ 216.105283 160.7
[M+K]+ 237.034618 145.3
[M+H-H2O]+ 181.068720 136.7
[M+HCOO]- 243.069661 157.4
[M+CH3COO]- 257.085311 178.9
[M+Na-2H]- 219.046126 143.7
[M]+ 198.07091142 143.4
[M]- 198.07200858 143.4
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.