CID 53420743

2-(4,4-difluorocyclohexyl)acetic acid

Structural Information

Molecular Formula
C8H12F2O2
SMILES
C1CC(CCC1CC(=O)O)(F)F
InChI
InChI=1S/C8H12F2O2/c9-8(10)3-1-6(2-4-8)5-7(11)12/h6H,1-5H2,(H,11,12)
InChIKey
MQIZLGQPDADKKW-UHFFFAOYSA-N
Compound name
2-(4,4-difluorocyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

178.08054 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08782 140.6
[M+Na]+ 201.06976 148.5
[M+NH4]+ 196.11436 148.4
[M+K]+ 217.04370 142.0
[M-H]- 177.07326 138.3
[M+Na-2H]- 199.05521 144.3
[M]+ 178.07999 140.7
[M]- 178.08109 140.7
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