CID 37541

Floctafenic acid

Structural Information

Molecular Formula
C17H11F3N2O2
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
InChI
InChI=1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKey
RGUIKQRAZCQMBM-UHFFFAOYSA-N
Compound name
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

53
Patents

332.07727 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08455 172.8
[M+Na]+ 355.06649 181.4
[M-H]- 331.06999 174.2
[M+NH4]+ 350.11109 185.0
[M+K]+ 371.04043 175.2
[M+H-H2O]+ 315.07453 161.7
[M+HCOO]- 377.07547 188.8
[M+CH3COO]- 391.09112 209.4
[M+Na-2H]- 353.05194 178.2
[M]+ 332.07672 168.5
[M]- 332.07782 168.5
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