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

232
Patents

206.01907 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02635 133.5
[M+Na]+ 229.00829 144.7
[M-H]- 205.01179 133.2
[M+NH4]+ 224.05289 152.5
[M+K]+ 244.98223 142.4
[M+H-H2O]+ 189.01633 126.0
[M+HCOO]- 251.01727 153.5
[M+CH3COO]- 265.03292 184.8
[M+Na-2H]- 226.99374 136.1
[M]+ 206.01852 132.2
[M]- 206.01962 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