CID 593356

707-94-8

Structural Information

Molecular Formula
C6H7N3O4
SMILES
COC(=O)C1=NNN=C1C(=O)OC
InChI
InChI=1S/C6H7N3O4/c1-12-5(10)3-4(6(11)13-2)8-9-7-3/h1-2H3,(H,7,8,9)
InChIKey
HNGGSWPHMZXFNN-UHFFFAOYSA-N
Compound name
dimethyl 2H-triazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

107
Patents

185.04366 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 135.5
[M+Na]+ 208.03288 144.5
[M-H]- 184.03638 134.4
[M+NH4]+ 203.07748 152.3
[M+K]+ 224.00682 144.2
[M+H-H2O]+ 168.04092 128.1
[M+HCOO]- 230.04186 155.6
[M+CH3COO]- 244.05751 176.1
[M+Na-2H]- 206.01833 139.3
[M]+ 185.04311 137.9
[M]- 185.04421 137.9
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