CID 99939029

1628443-82-2

Structural Information

Molecular Formula
C9H11N3O4
SMILES
CCOC(=O)C1=CC(=NN=N1)C(=O)OCC
InChI
InChI=1S/C9H11N3O4/c1-3-15-8(13)6-5-7(11-12-10-6)9(14)16-4-2/h5H,3-4H2,1-2H3
InChIKey
WSXMBZCJYIARRQ-UHFFFAOYSA-N
Compound name
diethyl triazine-4,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

225.07495 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08223 146.9
[M+Na]+ 248.06417 155.2
[M-H]- 224.06767 146.6
[M+NH4]+ 243.10877 160.9
[M+K]+ 264.03811 154.7
[M+H-H2O]+ 208.07221 138.4
[M+HCOO]- 270.07315 166.8
[M+CH3COO]- 284.08880 187.5
[M+Na-2H]- 246.04962 152.2
[M]+ 225.07440 151.6
[M]- 225.07550 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe