CID 115625

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

Structural Information

Molecular Formula
C10H14O2S
SMILES
CC1=CC=C(C=C1)SCC(CO)O
InChI
InChI=1S/C10H14O2S/c1-8-2-4-10(5-3-8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
InChIKey
VXZROHSBOPRPGT-UHFFFAOYSA-N
Compound name
3-(4-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]+ 199.07874 142.3
[M+Na]+ 221.06068 153.4
[M+NH4]+ 216.10528 150.7
[M+K]+ 237.03462 145.7
[M-H]- 197.06418 143.6
[M+Na-2H]- 219.04613 147.2
[M]+ 198.07091 144.6
[M]- 198.07201 144.6
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.