CID 2779136

4,4-difluorocyclohexanecarboxylic acid

Structural Information

Molecular Formula
C7H10F2O2
SMILES
C1CC(CCC1C(=O)O)(F)F
InChI
InChI=1S/C7H10F2O2/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H,10,11)
InChIKey
HYIUDFLDFSIXTR-UHFFFAOYSA-N
Compound name
4,4-difluorocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1338
Patents

164.06488 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.07216 131.0
[M+Na]+ 187.05410 137.6
[M-H]- 163.05760 130.4
[M+NH4]+ 182.09870 152.7
[M+K]+ 203.02804 136.3
[M+H-H2O]+ 147.06214 125.2
[M+HCOO]- 209.06308 147.8
[M+CH3COO]- 223.07873 173.9
[M+Na-2H]- 185.03955 134.8
[M]+ 164.06433 123.8
[M]- 164.06543 123.8
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

patents stripe