CID 121207731

3-(3,3-difluorocyclobutyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C8H12F2O2
SMILES
CC(CC1CC(C1)(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c1-5(7(11)12)2-6-3-8(9,10)4-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
WYELERVPQFSRJQ-UHFFFAOYSA-N
Compound name
3-(3,3-difluorocyclobutyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

178.08054 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087816 139.0
[M+Na]+ 201.069758 144.7
[M-H]- 177.073264 138.8
[M+NH4]+ 196.114363 153.7
[M+K]+ 217.043698 146.5
[M+H-H2O]+ 161.077800 128.8
[M+HCOO]- 223.078741 155.4
[M+CH3COO]- 237.094391 182.9
[M+Na-2H]- 199.055206 140.7
[M]+ 178.07999142 143.9
[M]- 178.08108858 143.9
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