CID 5271010

6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione

Structural Information

Molecular Formula
C13H14ClN3O4
SMILES
C1=CC(=CC=C1CC2=NN(C(=O)NC2=O)COCCO)Cl
InChI
InChI=1S/C13H14ClN3O4/c14-10-3-1-9(2-4-10)7-11-12(19)15-13(20)17(16-11)8-21-6-5-18/h1-4,18H,5-8H2,(H,15,19,20)
InChIKey
CROMQEXQIAASKX-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenyl)methyl]-2-(2-hydroxyethoxymethyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0673 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07458 165.6
[M+Na]+ 334.05652 176.1
[M-H]- 310.06002 166.2
[M+NH4]+ 329.10112 175.9
[M+K]+ 350.03046 169.7
[M+H-H2O]+ 294.06456 156.8
[M+HCOO]- 356.06550 179.6
[M+CH3COO]- 370.08115 197.7
[M+Na-2H]- 332.04197 170.0
[M]+ 311.06675 169.8
[M]- 311.06785 169.8
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.