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

657
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 126.4
[M+Na]+ 198.99773 137.1
[M-H]- 175.00123 125.9
[M+NH4]+ 194.04233 146.4
[M+K]+ 214.97167 134.5
[M+H-H2O]+ 159.00577 119.1
[M+HCOO]- 221.00671 146.6
[M+CH3COO]- 235.02236 178.4
[M+Na-2H]- 196.98318 130.2
[M]+ 176.00796 122.9
[M]- 176.00906 122.9
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