CID 171904439

D-3-hydroxydodecanoyl-[acp]

Structural Information

Molecular Formula
C12H24O2S
SMILES
CCCCCCCCC[C@H](CC(=O)S)O
InChI
InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKey
QQRNVRGOJRHYNH-LLVKDONJSA-N
Compound name
(3R)-3-hydroxydodecanethioic S-acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

232.1497 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.156976 158.0
[M+Na]+ 255.138918 161.9
[M-H]- 231.142424 155.9
[M+NH4]+ 250.183523 175.7
[M+K]+ 271.112858 159.3
[M+H-H2O]+ 215.146960 152.2
[M+HCOO]- 277.147901 171.4
[M+CH3COO]- 291.163551 191.1
[M+Na-2H]- 253.124366 155.7
[M]+ 232.14915142 162.6
[M]- 232.15024858 162.6
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.