CID 13186921

82465-53-0

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

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

InChI

InChI=1S/C11H15NO/c1-11(2,3)7-10(13)9-5-4-6-12-8-9/h4-6,8H,7H2,1-3H3

InChIKey

CAJFVHCPURUCOR-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-pyridin-3-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 177.11537 Da
Monoisotopic Mass: 2.1
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]+	178.12265	139.7
[M+Na]+	200.10459	146.9
[M-H]-	176.10809	141.9
[M+NH4]+	195.14919	158.7
[M+K]+	216.07853	145.2
[M+H-H2O]+	160.11263	133.6
[M+HCOO]-	222.11357	160.2
[M+CH3COO]-	236.12922	181.6
[M+Na-2H]-	198.09004	146.4
[M]+	177.11482	140.5
[M]-	177.11592	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe