CID 117827979

3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C6H8F2O3
SMILES
C1C(CC1(F)F)(CO)C(=O)O
InChI
InChI=1S/C6H8F2O3/c7-6(8)1-5(2-6,3-9)4(10)11/h9H,1-3H2,(H,10,11)
InChIKey
HWNJIJPVIJDIAK-UHFFFAOYSA-N
Compound name
3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

166.04414 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.051416 132.9
[M+Na]+ 189.033358 140.1
[M-H]- 165.036864 132.1
[M+NH4]+ 184.077963 149.4
[M+K]+ 205.007298 141.6
[M+H-H2O]+ 149.041400 124.6
[M+HCOO]- 211.042341 149.7
[M+CH3COO]- 225.057991 175.5
[M+Na-2H]- 187.018806 137.7
[M]+ 166.04359142 137.9
[M]- 166.04468858 137.9
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