CID 23319740

927889-59-6

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₄

SMILES

CCOC(=O)C1=C(C(=NN1)C(=O)OCC)C

InChI

InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6(3)8(12-11-7)10(14)16-5-2/h4-5H2,1-3H3,(H,11,12)

InChIKey

URRLMKSFDQSKEX-UHFFFAOYSA-N

Compound name

diethyl 4-methyl-1H-pyrazole-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 226.09535 Da
Monoisotopic Mass: 1.7
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]+	227.102626	149.1
[M+Na]+	249.084568	157.3
[M-H]-	225.088074	149.2
[M+NH4]+	244.129173	166.0
[M+K]+	265.058508	156.2
[M+H-H2O]+	209.092610	142.3
[M+HCOO]-	271.093551	169.3
[M+CH3COO]-	285.109201	186.3
[M+Na-2H]-	247.070016	150.3
[M]+	226.09480142	152.9
[M]-	226.09589858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe