CID 3065939

Brn 5050691

Structural Information

Molecular Formula
C14H14N2O3
SMILES
C=CCC(C1C(=O)NC(=O)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C14H14N2O3/c1-2-6-10(9-7-4-3-5-8-9)11-12(17)15-14(19)16-13(11)18/h2-5,7-8,10-11H,1,6H2,(H2,15,16,17,18,19)
InChIKey
FNGPKDINUOPDHH-UHFFFAOYSA-N
Compound name
5-(1-phenylbut-3-enyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 159.0
[M+Na]+ 281.08965 165.2
[M-H]- 257.09315 159.8
[M+NH4]+ 276.13425 171.3
[M+K]+ 297.06359 159.6
[M+H-H2O]+ 241.09769 150.9
[M+HCOO]- 303.09863 173.8
[M+CH3COO]- 317.11428 190.9
[M+Na-2H]- 279.07510 160.0
[M]+ 258.09988 153.2
[M]- 258.10098 153.2
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.