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]+ 350.061016 171.7
[M+Na]+ 372.042958 180.6
[M-H]- 348.046464 170.0
[M+NH4]+ 367.087563 183.8
[M+K]+ 388.016898 175.0
[M+H-H2O]+ 332.051000 159.8
[M+HCOO]- 394.051941 185.1
[M+CH3COO]- 408.067591 211.2
[M+Na-2H]- 370.028406 173.8
[M]+ 349.05319142 163.0
[M]- 349.05428858 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.