CID 4263163

5-(trifluoromethyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C6H3F3O3
SMILES
C1=C(OC=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H3F3O3/c7-6(8,9)4-1-3(2-12-4)5(10)11/h1-2H,(H,10,11)
InChIKey
ARHMGMAVOGKKMY-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

180.00343 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01071 127.6
[M+Na]+ 202.99265 137.3
[M-H]- 178.99615 127.4
[M+NH4]+ 198.03725 147.5
[M+K]+ 218.96659 136.8
[M+H-H2O]+ 163.00069 121.1
[M+HCOO]- 225.00163 146.6
[M+CH3COO]- 239.01728 174.8
[M+Na-2H]- 200.97810 133.0
[M]+ 180.00288 125.0
[M]- 180.00398 125.0
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