CID 4038525

2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C17H10F3NO2
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C17H10F3NO2/c18-17(19,20)11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15/h1-9H,(H,22,23)
InChIKey
DYBCZSIHZLWHTQ-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

317.06638 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07366 169.6
[M+Na]+ 340.05560 179.1
[M-H]- 316.05910 171.1
[M+NH4]+ 335.10020 182.8
[M+K]+ 356.02954 172.9
[M+H-H2O]+ 300.06364 158.8
[M+HCOO]- 362.06458 184.5
[M+CH3COO]- 376.08023 204.3
[M+Na-2H]- 338.04105 174.3
[M]+ 317.06583 165.9
[M]- 317.06693 165.9
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