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

1
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

patents stripe