CID 84707208

4,5-dimethoxy-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H9F3O4
SMILES
COC1=C(C=C(C(=C1)C(=O)O)C(F)(F)F)OC
InChI
InChI=1S/C10H9F3O4/c1-16-7-3-5(9(14)15)6(10(11,12)13)4-8(7)17-2/h3-4H,1-2H3,(H,14,15)
InChIKey
WRQRWOQYXGDISL-UHFFFAOYSA-N
Compound name
4,5-dimethoxy-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04529 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05257 146.7
[M+Na]+ 273.03451 156.4
[M-H]- 249.03801 145.9
[M+NH4]+ 268.07911 163.7
[M+K]+ 289.00845 154.7
[M+H-H2O]+ 233.04255 139.0
[M+HCOO]- 295.04349 164.7
[M+CH3COO]- 309.05914 191.4
[M+Na-2H]- 271.01996 149.7
[M]+ 250.04474 146.5
[M]- 250.04584 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.