CID 3021393

Brn 4518689

Structural Information

Molecular Formula
C17H11F3N2O
SMILES
C1=CC=C(C=C1)C2=NC=CC(=O)N2C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H11F3N2O/c18-17(19,20)13-7-4-8-14(11-13)22-15(23)9-10-21-16(22)12-5-2-1-3-6-12/h1-11H
InChIKey
UTWGIWKDIZEVIX-UHFFFAOYSA-N
Compound name
2-phenyl-3-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.08234 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08962 170.7
[M+Na]+ 339.07156 181.0
[M-H]- 315.07506 174.4
[M+NH4]+ 334.11616 182.1
[M+K]+ 355.04550 174.0
[M+H-H2O]+ 299.07960 157.9
[M+HCOO]- 361.08054 188.0
[M+CH3COO]- 375.09619 181.2
[M+Na-2H]- 337.05701 176.1
[M]+ 316.08179 167.1
[M]- 316.08289 167.1
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.