CID 13413388

95884-20-1

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CC(=O)C1=NN(C=C1O)C

InChI

InChI=1S/C6H8N2O2/c1-4(9)6-5(10)3-8(2)7-6/h3,10H,1-2H3

InChIKey

VEORKOPYFBOSIB-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-1-methylpyrazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 140.05858 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]+	141.065856	126.0
[M+Na]+	163.047798	136.1
[M-H]-	139.051304	126.5
[M+NH4]+	158.092403	146.5
[M+K]+	179.021738	135.0
[M+H-H2O]+	123.055840	120.0
[M+HCOO]-	185.056781	147.9
[M+CH3COO]-	199.072431	171.4
[M+Na-2H]-	161.033246	130.3
[M]+	140.05803142	127.0
[M]-	140.05912858	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe