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

35
Patents

194.07545 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.082726 138.5
[M+Na]+ 217.064668 145.3
[M-H]- 193.068174 136.7
[M+NH4]+ 212.109273 160.3
[M+K]+ 233.038608 143.6
[M+H-H2O]+ 177.072710 133.7
[M+HCOO]- 239.073651 153.7
[M+CH3COO]- 253.089301 176.2
[M+Na-2H]- 215.050116 142.7
[M]+ 194.07490142 131.8
[M]- 194.07599858 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