CID 139597195

Schembl23400348

Structural Information

Molecular Formula

C₈H₁₄N₂O

SMILES

CCCC1=C(N(NC1=O)C)C

InChI

InChI=1S/C8H14N2O/c1-4-5-7-6(2)10(3)9-8(7)11/h4-5H2,1-3H3,(H,9,11)

InChIKey

SZYPKTPZKXNVBM-UHFFFAOYSA-N

Compound name

2,3-dimethyl-4-propyl-1H-pyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.11061 Da
Monoisotopic Mass: 1.6
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]+	155.117886	132.0
[M+Na]+	177.099828	142.5
[M-H]-	153.103334	132.5
[M+NH4]+	172.144433	152.5
[M+K]+	193.073768	139.9
[M+H-H2O]+	137.107870	126.1
[M+HCOO]-	199.108811	153.9
[M+CH3COO]-	213.124461	175.8
[M+Na-2H]-	175.085276	135.7
[M]+	154.11006142	133.3
[M]-	154.11115858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe