CID 5362571

2,3-dihydroxypropyl 3-(hexylthio)propionate

Structural Information

Molecular Formula
C12H24O4S
SMILES
CCCCCCSCCC(=O)OCC(CO)O
InChI
InChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3
InChIKey
SXNLGWZJZFAJAR-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

264.13953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.146806 164.5
[M+Na]+ 287.128748 167.7
[M-H]- 263.132254 160.8
[M+NH4]+ 282.173353 180.0
[M+K]+ 303.102688 165.1
[M+H-H2O]+ 247.136790 158.5
[M+HCOO]- 309.137731 176.9
[M+CH3COO]- 323.153381 191.7
[M+Na-2H]- 285.114196 162.0
[M]+ 264.13898142 169.9
[M]- 264.14007858 169.9
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.