CID 156011703

Chlorosphaerolactylate c

Structural Information

Molecular Formula
C15H27ClO4
SMILES
CCCCCCC(CCCCC(=O)OC(C)C(=O)O)Cl
InChI
InChI=1S/C15H27ClO4/c1-3-4-5-6-9-13(16)10-7-8-11-14(17)20-12(2)15(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKey
FVQZHQYFGGVUMB-UHFFFAOYSA-N
Compound name
2-(6-chlorododecanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1598 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16708 174.6
[M+Na]+ 329.14902 178.2
[M-H]- 305.15252 172.2
[M+NH4]+ 324.19362 189.6
[M+K]+ 345.12296 175.2
[M+H-H2O]+ 289.15706 169.8
[M+HCOO]- 351.15800 187.1
[M+CH3COO]- 365.17365 204.1
[M+Na-2H]- 327.13447 171.3
[M]+ 306.15925 181.2
[M]- 306.16035 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.