CID 89686644

4,4-difluoro-1-methoxycyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12F2O3
SMILES
COC1(CCC(CC1)(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O3/c1-13-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)
InChIKey
XOQMXORNKWECKC-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-methoxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

194.07545 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08273 137.4
[M+Na]+ 217.06467 144.6
[M-H]- 193.06817 137.1
[M+NH4]+ 212.10927 159.9
[M+K]+ 233.03861 143.9
[M+H-H2O]+ 177.07271 132.3
[M+HCOO]- 239.07365 154.2
[M+CH3COO]- 253.08930 178.8
[M+Na-2H]- 215.05012 142.2
[M]+ 194.07490 132.6
[M]- 194.07600 132.6
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