CID 19623309

1-methyl-1h-pyrazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula

C₆H₆N₂O₄

SMILES

CN1C(=C(C=N1)C(=O)O)C(=O)O

InChI

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

InChIKey

JOJAUJFFLWQSGY-UHFFFAOYSA-N

Compound name

2-methylpyrazole-3,4-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 170.03276 Da
Monoisotopic Mass: -0.4
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	131.1
[M+Na]+	193.02198	140.4
[M-H]-	169.02548	130.4
[M+NH4]+	188.06658	149.3
[M+K]+	208.99592	139.4
[M+H-H2O]+	153.03002	125.1
[M+HCOO]-	215.03096	151.0
[M+CH3COO]-	229.04661	173.2
[M+Na-2H]-	191.00743	133.8
[M]+	170.03221	131.7
[M]-	170.03331	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe