CID 19786034

4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid

Structural Information

Molecular Formula
C8H12Cl4O2
SMILES
CC(C)(CC(=O)O)C(CC(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C8H12Cl4O2/c1-7(2,4-6(13)14)5(9)3-8(10,11)12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
DKFGXLPITKDNNE-UHFFFAOYSA-N
Compound name
4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

279.95914 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.966416 153.6
[M+Na]+ 302.948358 160.8
[M-H]- 278.951864 150.3
[M+NH4]+ 297.992963 169.9
[M+K]+ 318.922298 155.6
[M+H-H2O]+ 262.956400 153.0
[M+HCOO]- 324.957341 151.1
[M+CH3COO]- 338.972991 195.4
[M+Na-2H]- 300.933806 155.0
[M]+ 279.95859142 155.1
[M]- 279.95968858 155.1
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

patents stripe