CID 4711792

1-propyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CCCN1C=C(C=N1)C=O

InChI

InChI=1S/C7H10N2O/c1-2-3-9-5-7(6-10)4-8-9/h4-6H,2-3H2,1H3

InChIKey

VGOOENCTKLBWEI-UHFFFAOYSA-N

Compound name

1-propylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 138.07932 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]+	139.086596	127.0
[M+Na]+	161.068538	136.4
[M-H]-	137.072044	128.1
[M+NH4]+	156.113143	148.1
[M+K]+	177.042478	135.1
[M+H-H2O]+	121.076580	120.2
[M+HCOO]-	183.077521	150.7
[M+CH3COO]-	197.093171	173.1
[M+Na-2H]-	159.053986	133.1
[M]+	138.07877142	129.0
[M]-	138.07986858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe