CID 914789

4-(1h-pyrazol-1-yl)butan-2-one

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

CC(=O)CCN1C=CC=N1

InChI

InChI=1S/C7H10N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3

InChIKey

YGSSCNXKGBWTBR-UHFFFAOYSA-N

Compound name

4-pyrazol-1-ylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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]+	139.086596	127.9
[M+Na]+	161.068538	136.1
[M-H]-	137.072044	128.8
[M+NH4]+	156.113143	148.6
[M+K]+	177.042478	135.3
[M+H-H2O]+	121.076580	120.9
[M+HCOO]-	183.077521	150.7
[M+CH3COO]-	197.093171	172.8
[M+Na-2H]-	159.053986	133.5
[M]+	138.07877142	128.9
[M]-	138.07986858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe