CID 3040095

Brn 2766839

Structural Information

Molecular Formula
C14H9ClF3NO2
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO2/c15-8-5-6-12(10(7-8)14(16,17)18)19-11-4-2-1-3-9(11)13(20)21/h1-7,19H,(H,20,21)
InChIKey
ZITYIOXPTYNHNM-UHFFFAOYSA-N
Compound name
2-[4-chloro-2-(trifluoromethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0274 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.034676 163.4
[M+Na]+ 338.016618 172.9
[M-H]- 314.020124 165.4
[M+NH4]+ 333.061223 178.0
[M+K]+ 353.990558 166.4
[M+H-H2O]+ 298.024660 154.8
[M+HCOO]- 360.025601 177.6
[M+CH3COO]- 374.041251 203.6
[M+Na-2H]- 336.002066 166.6
[M]+ 315.02685142 161.1
[M]- 315.02794858 161.1
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.