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

173
Patents

178.08054 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087816 135.6
[M+Na]+ 201.069758 141.8
[M-H]- 177.073264 134.8
[M+NH4]+ 196.114363 156.7
[M+K]+ 217.043698 140.2
[M+H-H2O]+ 161.077800 129.6
[M+HCOO]- 223.078741 152.1
[M+CH3COO]- 237.094391 176.9
[M+Na-2H]- 199.055206 138.9
[M]+ 178.07999142 128.8
[M]- 178.08108858 128.8
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