CID 72218709

2-(carboxymethyl)-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H7F3O4
SMILES
C1=CC(=C(C=C1C(F)(F)F)CC(=O)O)C(=O)O
InChI
InChI=1S/C10H7F3O4/c11-10(12,13)6-1-2-7(9(16)17)5(3-6)4-8(14)15/h1-3H,4H2,(H,14,15)(H,16,17)
InChIKey
AGFBOMFRBHFAFJ-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02965 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03693 146.0
[M+Na]+ 271.01887 154.4
[M-H]- 247.02237 143.5
[M+NH4]+ 266.06347 161.8
[M+K]+ 286.99281 151.6
[M+H-H2O]+ 231.02691 138.5
[M+HCOO]- 293.02785 161.7
[M+CH3COO]- 307.04350 187.7
[M+Na-2H]- 269.00432 148.0
[M]+ 248.02910 142.2
[M]- 248.03020 142.2
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.