CID 5271007

6-benzyl-2-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula
C14H17N3O5
SMILES
C1=CC=C(C=C1)CC2=NN(C(=O)NC2=O)COC(CO)CO
InChI
InChI=1S/C14H17N3O5/c18-7-11(8-19)22-9-17-14(21)15-13(20)12(16-17)6-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20,21)
InChIKey
GEFDMVAWSICWOJ-UHFFFAOYSA-N
Compound name
6-benzyl-2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.11682 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12410 168.4
[M+Na]+ 330.10604 175.9
[M-H]- 306.10954 167.4
[M+NH4]+ 325.15064 176.7
[M+K]+ 346.07998 171.1
[M+H-H2O]+ 290.11408 158.8
[M+HCOO]- 352.11502 184.4
[M+CH3COO]- 366.13067 196.6
[M+Na-2H]- 328.09149 171.9
[M]+ 307.11627 169.5
[M]- 307.11737 169.5
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.