CID 5275342

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

Structural Information

Molecular Formula
C15H19N3O5
SMILES
CC1=CC=C(C=C1)CC2=NN(C(=O)NC2=O)COC(CO)CO
InChI
InChI=1S/C15H19N3O5/c1-10-2-4-11(5-3-10)6-13-14(21)16-15(22)18(17-13)9-23-12(7-19)8-20/h2-5,12,19-20H,6-9H2,1H3,(H,16,21,22)
InChIKey
HNNPLZJKOWJZCL-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxypropan-2-yloxymethyl)-6-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.13248 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13976 173.2
[M+Na]+ 344.12170 181.2
[M-H]- 320.12520 172.5
[M+NH4]+ 339.16630 181.3
[M+K]+ 360.09564 176.3
[M+H-H2O]+ 304.12974 163.7
[M+HCOO]- 366.13068 188.9
[M+CH3COO]- 380.14633 200.9
[M+Na-2H]- 342.10715 175.4
[M]+ 321.13193 175.2
[M]- 321.13303 175.2
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.