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]+ 308.124096 168.4
[M+Na]+ 330.106038 175.9
[M-H]- 306.109544 167.4
[M+NH4]+ 325.150643 176.7
[M+K]+ 346.079978 171.1
[M+H-H2O]+ 290.114080 158.8
[M+HCOO]- 352.115021 184.4
[M+CH3COO]- 366.130671 196.6
[M+Na-2H]- 328.091486 171.9
[M]+ 307.11627142 169.5
[M]- 307.11736858 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.