CID 156015038

Chlorosphaerolactylate d

Structural Information

Molecular Formula
C15H25Cl3O4
SMILES
CC(C(=O)O)OC(=O)CCCCC(CCCCCC(Cl)Cl)Cl
InChI
InChI=1S/C15H25Cl3O4/c1-11(15(20)21)22-14(19)10-6-5-8-12(16)7-3-2-4-9-13(17)18/h11-13H,2-10H2,1H3,(H,20,21)
InChIKey
ISBIDCLRYLGPPC-UHFFFAOYSA-N
Compound name
2-(6,12,12-trichlorododecanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.08185 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08913 179.5
[M+Na]+ 397.07107 183.6
[M-H]- 373.07457 176.3
[M+NH4]+ 392.11567 192.5
[M+K]+ 413.04501 178.3
[M+H-H2O]+ 357.07911 177.0
[M+HCOO]- 419.08005 181.5
[M+CH3COO]- 433.09570 213.7
[M+Na-2H]- 395.05652 174.4
[M]+ 374.08130 186.6
[M]- 374.08240 186.6
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.