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
1
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]+ 265.14681 164.5
[M+Na]+ 287.12875 167.7
[M-H]- 263.13225 160.8
[M+NH4]+ 282.17335 180.0
[M+K]+ 303.10269 165.1
[M+H-H2O]+ 247.13679 158.5
[M+HCOO]- 309.13773 176.9
[M+CH3COO]- 323.15338 191.7
[M+Na-2H]- 285.11420 162.0
[M]+ 264.13898 169.9
[M]- 264.14008 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.