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]+ 249.036926 146.0
[M+Na]+ 271.018868 154.4
[M-H]- 247.022374 143.5
[M+NH4]+ 266.063473 161.8
[M+K]+ 286.992808 151.6
[M+H-H2O]+ 231.026910 138.5
[M+HCOO]- 293.027851 161.7
[M+CH3COO]- 307.043501 187.7
[M+Na-2H]- 269.004316 148.0
[M]+ 248.02910142 142.2
[M]- 248.03019858 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.