CID 90079824

3-(3,3-difluorocyclobutyl)propanoic acid

Structural Information

Molecular Formula
C7H10F2O2
SMILES
C1C(CC1(F)F)CCC(=O)O
InChI
InChI=1S/C7H10F2O2/c8-7(9)3-5(4-7)1-2-6(10)11/h5H,1-4H2,(H,10,11)
InChIKey
CYFCVCHDGLSVMB-UHFFFAOYSA-N
Compound name
3-(3,3-difluorocyclobutyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

164.06488 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.072156 132.6
[M+Na]+ 187.054098 139.1
[M-H]- 163.057604 132.6
[M+NH4]+ 182.098703 148.0
[M+K]+ 203.028038 140.6
[M+H-H2O]+ 147.062140 122.6
[M+HCOO]- 209.063081 150.4
[M+CH3COO]- 223.078731 179.1
[M+Na-2H]- 185.039546 136.3
[M]+ 164.06433142 137.9
[M]- 164.06542858 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