CID 5271012

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

Structural Information

Molecular Formula
C14H16ClN3O5
SMILES
C1=CC(=CC=C1CC2=NN(C(=O)NC2=O)COC(CO)CO)Cl
InChI
InChI=1S/C14H16ClN3O5/c15-10-3-1-9(2-4-10)5-12-13(21)16-14(22)18(17-12)8-23-11(6-19)7-20/h1-4,11,19-20H,5-8H2,(H,16,21,22)
InChIKey
CPOILKGVPQNOLI-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)methyl]-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

341.07785 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08513 171.8
[M+Na]+ 364.06707 180.9
[M-H]- 340.07057 171.1
[M+NH4]+ 359.11167 180.0
[M+K]+ 380.04101 174.8
[M+H-H2O]+ 324.07511 163.1
[M+HCOO]- 386.07605 183.3
[M+CH3COO]- 400.09170 201.6
[M+Na-2H]- 362.05252 174.3
[M]+ 341.07730 175.5
[M]- 341.07840 175.5
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.