CID 84013751

1378690-14-2

Structural Information

Molecular Formula

C₆H₆N₂O₄

SMILES

COC(=O)C1=C(NN=C1)C(=O)O

InChI

InChI=1S/C6H6N2O4/c1-12-6(11)3-2-7-8-4(3)5(9)10/h2H,1H3,(H,7,8)(H,9,10)

InChIKey

XBZVQWMXKYSGJA-UHFFFAOYSA-N

Compound name

4-methoxycarbonyl-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.03276 Da
Monoisotopic Mass: -0.1
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]+	171.04004	132.0
[M+Na]+	193.02198	140.4
[M-H]-	169.02548	130.8
[M+NH4]+	188.06658	149.9
[M+K]+	208.99592	139.4
[M+H-H2O]+	153.03002	125.6
[M+HCOO]-	215.03096	151.9
[M+CH3COO]-	229.04661	171.3
[M+Na-2H]-	191.00743	135.3
[M]+	170.03221	132.1
[M]-	170.03331	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe