CID 21979203

5-methoxy-2,3,4-trifluorobenzoic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)F)F)F
InChI
InChI=1S/C8H5F3O3/c1-14-4-2-3(8(12)13)5(9)7(11)6(4)10/h2H,1H3,(H,12,13)
InChIKey
CGMSFYATZQKRJY-UHFFFAOYSA-N
Compound name
2,3,4-trifluoro-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

206.01907 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.026346 133.5
[M+Na]+ 229.008288 144.7
[M-H]- 205.011794 133.2
[M+NH4]+ 224.052893 152.5
[M+K]+ 244.982228 142.4
[M+H-H2O]+ 189.016330 126.0
[M+HCOO]- 251.017271 153.5
[M+CH3COO]- 265.032921 184.8
[M+Na-2H]- 226.993736 136.1
[M]+ 206.01852142 132.2
[M]- 206.01961858 132.2
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