CID 18507426

5-(difluoromethyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C6H4F2O3
SMILES
C1=C(OC(=C1)C(=O)O)C(F)F
InChI
InChI=1S/C6H4F2O3/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5H,(H,9,10)
InChIKey
WKFNVXVMUIBVAK-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

162.01285 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02013 126.1
[M+Na]+ 185.00207 134.9
[M-H]- 161.00557 126.9
[M+NH4]+ 180.04667 146.4
[M+K]+ 200.97601 134.9
[M+H-H2O]+ 145.01011 119.8
[M+HCOO]- 207.01105 146.6
[M+CH3COO]- 221.02670 173.2
[M+Na-2H]- 182.98752 129.8
[M]+ 162.01230 124.6
[M]- 162.01340 124.6
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