CID 520062

2,3,6-trifluorobenzoic acid

Structural Information

Molecular Formula
C7H3F3O2
SMILES
C1=CC(=C(C(=C1F)C(=O)O)F)F
InChI
InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
MGUPHQGQNHDGNK-UHFFFAOYSA-N
Compound name
2,3,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

625
Patents

176.00851 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01579 137.3
[M+Na]+ 198.99773 147.2
[M+NH4]+ 194.04233 142.9
[M+K]+ 214.97167 142.4
[M-H]- 175.00123 134.1
[M+Na-2H]- 196.98318 140.9
[M]+ 176.00796 137.4
[M]- 176.00906 137.4
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