CID 2733970

2,4,5-trifluoro-3-methoxybenzoic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
COC1=C(C(=CC(=C1F)F)C(=O)O)F
InChI
InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
InChIKey
YVJHZWWMKFQKDC-UHFFFAOYSA-N
Compound name
2,4,5-trifluoro-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

269
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

literature stripe

Patent stripe

patents stripe