CID 164578

328-90-5

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

59
References

1127
Patents

206.01907 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02635 135.5
[M+Na]+ 229.00829 144.9
[M-H]- 205.01179 133.4
[M+NH4]+ 224.05289 153.4
[M+K]+ 244.98223 142.1
[M+H-H2O]+ 189.01633 128.5
[M+HCOO]- 251.01727 152.5
[M+CH3COO]- 265.03292 179.5
[M+Na-2H]- 226.99374 139.7
[M]+ 206.01852 130.9
[M]- 206.01962 130.9
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