CID 2735686

3-tert-butyl-1-methyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula

C₈H₁₄N₂O

SMILES

CC(C)(C)C1=NN(C(=O)C1)C

InChI

InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3

InChIKey

QTLHXZDNJCSMMQ-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 28
Patents: 154.11061 Da
Monoisotopic Mass: 1.1
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]+	155.11789	133.7
[M+Na]+	177.09983	143.2
[M-H]-	153.10333	135.2
[M+NH4]+	172.14443	154.7
[M+K]+	193.07377	142.2
[M+H-H2O]+	137.10787	128.0
[M+HCOO]-	199.10881	154.1
[M+CH3COO]-	213.12446	177.2
[M+Na-2H]-	175.08528	138.4
[M]+	154.11006	134.5
[M]-	154.11116	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe