CID 156017539

Chlorosphaerolactylate b

Structural Information

Molecular Formula
C15H27ClO4
SMILES
CC(C(=O)O)OC(=O)CCCCCCCCCCCCl
InChI
InChI=1S/C15H27ClO4/c1-13(15(18)19)20-14(17)11-9-7-5-3-2-4-6-8-10-12-16/h13H,2-12H2,1H3,(H,18,19)
InChIKey
SFJAMELRYCBOPH-UHFFFAOYSA-N
Compound name
2-(12-chlorododecanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.1598 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16708 174.8
[M+Na]+ 329.14902 178.6
[M-H]- 305.15252 172.3
[M+NH4]+ 324.19362 189.9
[M+K]+ 345.12296 175.1
[M+H-H2O]+ 289.15706 169.8
[M+HCOO]- 351.15800 188.2
[M+CH3COO]- 365.17365 203.2
[M+Na-2H]- 327.13447 172.7
[M]+ 306.15925 182.0
[M]- 306.16035 182.0
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.