CID 3044453

57272-22-7

Structural Information

Molecular Formula
C14H27ClO3
SMILES
CC(C)CCCCCCCC(C)(C(C(=O)O)Cl)O
InChI
InChI=1S/C14H27ClO3/c1-11(2)9-7-5-4-6-8-10-14(3,18)12(15)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17)
InChIKey
BOPQYXMFMQVLSG-UHFFFAOYSA-N
Compound name
2-chloro-3-hydroxy-3,11-dimethyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1649 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.17218 168.4
[M+Na]+ 301.15412 172.3
[M-H]- 277.15762 165.0
[M+NH4]+ 296.19872 184.1
[M+K]+ 317.12806 168.7
[M+H-H2O]+ 261.16216 164.6
[M+HCOO]- 323.16310 178.7
[M+CH3COO]- 337.17875 197.6
[M+Na-2H]- 299.13957 167.1
[M]+ 278.16435 172.1
[M]- 278.16545 172.1
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.