CID 5271005

6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula
C13H15N3O4
SMILES
C1=CC=C(C=C1)CC2=NN(C(=O)NC2=O)COCCO
InChI
InChI=1S/C13H15N3O4/c17-6-7-20-9-16-13(19)14-12(18)11(15-16)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2,(H,14,18,19)
InChIKey
XLHDJODNEUNUMD-UHFFFAOYSA-N
Compound name
6-benzyl-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.10626 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11354 161.3
[M+Na]+ 300.09548 170.3
[M-H]- 276.09898 161.7
[M+NH4]+ 295.14008 171.8
[M+K]+ 316.06942 165.2
[M+H-H2O]+ 260.10352 151.7
[M+HCOO]- 322.10446 179.9
[M+CH3COO]- 336.12011 192.8
[M+Na-2H]- 298.08093 166.8
[M]+ 277.10571 163.1
[M]- 277.10681 163.1
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.