CID 3015810

Bis(2,8-di(trifluoromethyl)quinolin-4-yl-2-pyridyl) ketone

Structural Information

Molecular Formula
C33H14F12N4O
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2C3=C(N=CC=C3)C(=O)C4=C(C=CC=N4)C5=CC(=NC6=C5C=CC=C6C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C33H14F12N4O/c34-30(35,36)21-9-1-5-15-19(13-23(32(40,41)42)48-25(15)21)17-7-3-11-46-27(17)29(50)28-18(8-4-12-47-28)20-14-24(33(43,44)45)49-26-16(20)6-2-10-22(26)31(37,38)39/h1-14H
InChIKey
BRBWPXWUHSCFBB-UHFFFAOYSA-N
Compound name
bis[3-[2,8-bis(trifluoromethyl)quinolin-4-yl]pyridin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

710.0976 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.10488 275.2
[M+Na]+ 733.08682 287.5
[M-H]- 709.09032 271.2
[M+NH4]+ 728.13142 269.5
[M+K]+ 749.06076 274.0
[M+H-H2O]+ 693.09486 250.6
[M+HCOO]- 755.09580 269.5
[M+CH3COO]- 769.11145 273.6
[M+Na-2H]- 731.07227 273.7
[M]+ 710.09705 263.4
[M]- 710.09815 263.4
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.