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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	186.05094	137.6
[M+Na]+	208.03288	146.7
[M+NH4]+	203.07748	141.9
[M+K]+	224.00682	146.5
[M-H]-	184.03638	134.0
[M+Na-2H]-	206.01833	140.1
[M]+	185.04311	137.2
[M]-	185.04421	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe