CID 212101

23917-95-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe