CID 67613

4-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
C1=CC(=CC=C1C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
RATSANVPHHXDCT-UHFFFAOYSA-N
Compound name
4-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1579
Patents

206.01907 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02635 135.6
[M+Na]+ 229.00829 144.5
[M-H]- 205.01179 134.5
[M+NH4]+ 224.05289 153.9
[M+K]+ 244.98223 142.6
[M+H-H2O]+ 189.01633 128.0
[M+HCOO]- 251.01727 154.2
[M+CH3COO]- 265.03292 180.8
[M+Na-2H]- 226.99374 141.0
[M]+ 206.01852 132.5
[M]- 206.01962 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