CID 86690087

4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12F2O3
SMILES
C1CC(CCC1(CO)C(=O)O)(F)F
InChI
InChI=1S/C8H12F2O3/c9-8(10)3-1-7(5-11,2-4-8)6(12)13/h11H,1-5H2,(H,12,13)
InChIKey
JEULQEVTBVPAGJ-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

194.07545 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08273 138.5
[M+Na]+ 217.06467 145.3
[M-H]- 193.06817 136.7
[M+NH4]+ 212.10927 160.3
[M+K]+ 233.03861 143.6
[M+H-H2O]+ 177.07271 133.7
[M+HCOO]- 239.07365 153.7
[M+CH3COO]- 253.08930 176.2
[M+Na-2H]- 215.05012 142.7
[M]+ 194.07490 131.8
[M]- 194.07600 131.8
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