CID 2777223

2-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
C1=CC=C(C(=C1)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey
JMYSPFGUBNENSE-UHFFFAOYSA-N
Compound name
2-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1031
Patents

206.01907 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.026346 135.6
[M+Na]+ 229.008288 144.5
[M-H]- 205.011794 134.5
[M+NH4]+ 224.052893 153.9
[M+K]+ 244.982228 142.6
[M+H-H2O]+ 189.016330 128.0
[M+HCOO]- 251.017271 154.2
[M+CH3COO]- 265.032921 180.8
[M+Na-2H]- 226.993736 141.0
[M]+ 206.01852142 132.5
[M]- 206.01961858 132.5
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