CID 65916996

2-(1-methyl-1h-pyrazol-4-yl)propanal

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CC(C=O)C1=CN(N=C1)C

InChI

InChI=1S/C7H10N2O/c1-6(5-10)7-3-8-9(2)4-7/h3-6H,1-2H3

InChIKey

TYJAAAVMNUPPRU-UHFFFAOYSA-N

Compound name

2-(1-methylpyrazol-4-yl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 138.07932 Da
Monoisotopic Mass: 0.2
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]+	139.08660	127.3
[M+Na]+	161.06854	136.5
[M-H]-	137.07204	128.6
[M+NH4]+	156.11314	148.4
[M+K]+	177.04248	135.6
[M+H-H2O]+	121.07658	120.7
[M+HCOO]-	183.07752	150.1
[M+CH3COO]-	197.09317	173.9
[M+Na-2H]-	159.05399	132.3
[M]+	138.07877	128.7
[M]-	138.07987	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.