CID 12508473

3-(hydroxymethyl)-1h-pyrazol-5-ol

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

C1=C(NNC1=O)CO

InChI

InChI=1S/C4H6N2O2/c7-2-3-1-4(8)6-5-3/h1,7H,2H2,(H2,5,6,8)

InChIKey

UAVGIEIWZYNZML-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-1,2-dihydropyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 114.04293 Da
Monoisotopic Mass: -1.1
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]+	115.05021	119.4
[M+Na]+	137.03215	128.7
[M-H]-	113.03565	116.9
[M+NH4]+	132.07675	139.2
[M+K]+	153.00609	125.8
[M+H-H2O]+	97.040190	113.7
[M+HCOO]-	159.04113	139.8
[M+CH3COO]-	173.05678	158.3
[M+Na-2H]-	135.01760	125.5
[M]+	114.04238	116.1
[M]-	114.04348	116.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.