CID 5768618

871592-89-1

Structural Information

Molecular Formula

C₁₃H₉F₃N₂O

SMILES

C1=CC=C(C=C1)/C=C/C2=NC(=O)NC(=C2)C(F)(F)F

InChI

InChI=1S/C13H9F3N2O/c14-13(15,16)11-8-10(17-12(19)18-11)7-6-9-4-2-1-3-5-9/h1-8H,(H,17,18,19)/b7-6+

InChIKey

RELDXDDLPBWBDF-VOTSOKGWSA-N

Compound name

4-[(E)-2-phenylethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.0667 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.073976	156.2
[M+Na]+	289.055918	166.0
[M-H]-	265.059424	155.3
[M+NH4]+	284.100523	169.3
[M+K]+	305.029858	159.2
[M+H-H2O]+	249.063960	145.4
[M+HCOO]-	311.064901	172.4
[M+CH3COO]-	325.080551	191.7
[M+Na-2H]-	287.041366	161.7
[M]+	266.06615142	150.8
[M]-	266.06724858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe