CID 53445124

1389313-41-0

Structural Information

Molecular Formula
C8H12F2O2
SMILES
CC1(CCC(CC1)(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)
InChIKey
BKYRECMZIBZSSR-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

178.08054 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087816 134.4
[M+Na]+ 201.069758 141.7
[M-H]- 177.073264 134.1
[M+NH4]+ 196.114363 157.7
[M+K]+ 217.043698 140.4
[M+H-H2O]+ 161.077800 129.5
[M+HCOO]- 223.078741 151.0
[M+CH3COO]- 237.094391 176.7
[M+Na-2H]- 199.055206 139.0
[M]+ 178.07999142 128.1
[M]- 178.08108858 128.1
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