CID 28064317

1-(2-hydroxyethyl)-3-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₇H₁₀N₂O₂

SMILES

CC1=NN(C=C1C=O)CCO

InChI

InChI=1S/C7H10N2O2/c1-6-7(5-11)4-9(8-6)2-3-10/h4-5,10H,2-3H2,1H3

InChIKey

QUSLPCAYDROTTE-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-3-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.07423 Da
Monoisotopic Mass: -0.7
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]+	155.08151	132.0
[M+Na]+	177.06345	143.2
[M+NH4]+	172.10805	138.8
[M+K]+	193.03739	140.0
[M-H]-	153.06695	131.1
[M+Na-2H]-	175.04890	136.3
[M]+	154.07368	133.0
[M]-	154.07478	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe