CID 162341133

2248351-28-0

Structural Information

Molecular Formula

C₆H₇N₃O₃

SMILES

CN1C(=C(N=N1)C(=O)OC)C=O

InChI

InChI=1S/C6H7N3O3/c1-9-4(3-10)5(7-8-9)6(11)12-2/h3H,1-2H3

InChIKey

KCDJUZFUSFPGJO-UHFFFAOYSA-N

Compound name

methyl 5-formyl-1-methyltriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 169.04874 Da
Monoisotopic Mass: -0.3
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]+	170.056016	131.4
[M+Na]+	192.037958	142.1
[M-H]-	168.041464	131.9
[M+NH4]+	187.082563	149.9
[M+K]+	208.011898	141.6
[M+H-H2O]+	152.046000	124.1
[M+HCOO]-	214.046941	153.8
[M+CH3COO]-	228.062591	177.4
[M+Na-2H]-	190.023406	136.1
[M]+	169.04819142	135.4
[M]-	169.04928858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe