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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07398 156.2
[M+Na]+ 289.05592 166.0
[M-H]- 265.05942 155.3
[M+NH4]+ 284.10052 169.3
[M+K]+ 305.02986 159.2
[M+H-H2O]+ 249.06396 145.4
[M+HCOO]- 311.06490 172.4
[M+CH3COO]- 325.08055 191.7
[M+Na-2H]- 287.04137 161.7
[M]+ 266.06615 150.8
[M]- 266.06725 150.8
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

patents stripe