CID 3025354

102583-96-0

Structural Information

Molecular Formula
C15H9F6NO2
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H9F6NO2/c16-14(17,18)8-5-6-10(15(19,20)21)12(7-8)22-11-4-2-1-3-9(11)13(23)24/h1-7,22H,(H,23,24)
InChIKey
QDYFUXCKCBIGFN-UHFFFAOYSA-N
Compound name
2-[2,5-bis(trifluoromethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.05374 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06102 171.7
[M+Na]+ 372.04296 180.6
[M-H]- 348.04646 170.0
[M+NH4]+ 367.08756 183.8
[M+K]+ 388.01690 175.0
[M+H-H2O]+ 332.05100 159.8
[M+HCOO]- 394.05194 185.1
[M+CH3COO]- 408.06759 211.2
[M+Na-2H]- 370.02841 173.8
[M]+ 349.05319 163.0
[M]- 349.05429 163.0
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.