CID 300308

Dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate

Structural Information

Molecular Formula
C6H6N4O4
SMILES
COC(=O)C1=NN=C(N=N1)C(=O)OC
InChI
InChI=1S/C6H6N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3
InChIKey
QODPSGGFQFBWME-UHFFFAOYSA-N
Compound name
dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

81
Patents

198.03891 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04619 137.9
[M+Na]+ 221.02813 147.6
[M-H]- 197.03163 136.8
[M+NH4]+ 216.07273 151.6
[M+K]+ 237.00207 147.4
[M+H-H2O]+ 181.03617 129.3
[M+HCOO]- 243.03711 157.4
[M+CH3COO]- 257.05276 181.7
[M+Na-2H]- 219.01358 144.8
[M]+ 198.03836 142.0
[M]- 198.03946 142.0
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