CID 89826307

1460286-48-9

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

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

InChI

InChI=1S/C9H14N2O/c1-7(12)8-5-10-11(6-8)9(2,3)4/h5-6H,1-4H3

InChIKey

STDCVUSTNUADIO-UHFFFAOYSA-N

Compound name

1-(1-tert-butylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 166.11061 Da
Monoisotopic Mass: 0.8
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]+	167.11789	136.8
[M+Na]+	189.09983	145.7
[M-H]-	165.10333	138.3
[M+NH4]+	184.14443	157.0
[M+K]+	205.07377	144.8
[M+H-H2O]+	149.10787	130.7
[M+HCOO]-	211.10881	157.4
[M+CH3COO]-	225.12446	179.5
[M+Na-2H]-	187.08528	141.5
[M]+	166.11006	138.5
[M]-	166.11116	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe