CID 2777521

5-(trifluoromethyl)furan-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

197
Patents

180.00343 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe