CID 58468265

2,2-difluoro-4,4-dimethylpentanoic acid

Structural Information

Molecular Formula
C7H12F2O2
SMILES
CC(C)(C)CC(C(=O)O)(F)F
InChI
InChI=1S/C7H12F2O2/c1-6(2,3)4-7(8,9)5(10)11/h4H2,1-3H3,(H,10,11)
InChIKey
MGBXWMSICKRISC-UHFFFAOYSA-N
Compound name
2,2-difluoro-4,4-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

166.08054 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08782 132.5
[M+Na]+ 189.06976 140.0
[M-H]- 165.07326 129.2
[M+NH4]+ 184.11436 152.7
[M+K]+ 205.04370 139.4
[M+H-H2O]+ 149.07780 127.6
[M+HCOO]- 211.07874 149.0
[M+CH3COO]- 225.09439 176.9
[M+Na-2H]- 187.05521 137.8
[M]+ 166.07999 130.2
[M]- 166.08109 130.2
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