CID 71730058

Pfk-158

Structural Information

Molecular Formula
C18H11F3N2O
SMILES
C1=CC(=CC2=C1C=CC(=N2)/C=C/C(=O)C3=CC=NC=C3)C(F)(F)F
InChI
InChI=1S/C18H11F3N2O/c19-18(20,21)14-3-1-12-2-4-15(23-16(12)11-14)5-6-17(24)13-7-9-22-10-8-13/h1-11H/b6-5+
InChIKey
IAJOMYABKVAZCN-AATRIKPKSA-N
Compound name
(E)-1-pyridin-4-yl-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

123
Patents

328.08234 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08962 175.0
[M+Na]+ 351.07156 184.1
[M-H]- 327.07506 175.8
[M+NH4]+ 346.11616 186.8
[M+K]+ 367.04550 176.8
[M+H-H2O]+ 311.07960 162.7
[M+HCOO]- 373.08054 189.6
[M+CH3COO]- 387.09619 207.6
[M+Na-2H]- 349.05701 180.2
[M]+ 328.08179 171.3
[M]- 328.08289 171.3
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