CID 45082185

4-(hydroxymethyl)-1h-pyrazole-3-carboxylic acid methyl ester

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

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

InChI

InChI=1S/C6H8N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2,9H,3H2,1H3,(H,7,8)

InChIKey

HJTUQHAUIYTECK-UHFFFAOYSA-N

Compound name

methyl 4-(hydroxymethyl)-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.0535 Da
Monoisotopic Mass: -0.5
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]+	157.060776	130.5
[M+Na]+	179.042718	139.0
[M-H]-	155.046224	129.2
[M+NH4]+	174.087323	149.2
[M+K]+	195.016658	137.6
[M+H-H2O]+	139.050760	124.1
[M+HCOO]-	201.051701	151.0
[M+CH3COO]-	215.067351	169.1
[M+Na-2H]-	177.028166	134.9
[M]+	156.05295142	130.4
[M]-	156.05404858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.