CID 205903

18953-21-4

Structural Information

Molecular Formula
C15H10F3NO4
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H10F3NO4/c16-15(17,18)8-5-6-10(14(22)23)12(7-8)19-11-4-2-1-3-9(11)13(20)21/h1-7,19H,(H,20,21)(H,22,23)
InChIKey
OFIKQKCNUVWFGP-UHFFFAOYSA-N
Compound name
2-(2-carboxyanilino)-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.05618 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06346 167.4
[M+Na]+ 348.04540 174.7
[M-H]- 324.04890 168.0
[M+NH4]+ 343.09000 179.4
[M+K]+ 364.01934 170.5
[M+H-H2O]+ 308.05344 157.8
[M+HCOO]- 370.05438 183.7
[M+CH3COO]- 384.07003 205.1
[M+Na-2H]- 346.03085 169.0
[M]+ 325.05563 162.6
[M]- 325.05673 162.6
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

patents stripe