CID 12998975

54866-86-3

Structural Information

Molecular Formula

C₆H₆N₂O₄

SMILES

COC(=O)C1=CC(=NN1)C(=O)O

InChI

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

InChIKey

VZUHHVCEVDUQHQ-UHFFFAOYSA-N

Compound name

5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 170.03276 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]+	171.04004	133.9
[M+Na]+	193.02198	142.6
[M+NH4]+	188.06658	138.7
[M+K]+	208.99592	142.5
[M-H]-	169.02548	130.7
[M+Na-2H]-	191.00743	136.2
[M]+	170.03221	133.6
[M]-	170.03331	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe