CID 12064745

56029-46-0

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

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

InChI

InChI=1S/C11H15NO/c1-8(13)9-5-6-10(12-7-9)11(2,3)4/h5-7H,1-4H3

InChIKey

MPJQQCMTOSLRJC-UHFFFAOYSA-N

Compound name

1-(6-tert-butylpyridin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 177.11537 Da
Monoisotopic Mass: 2.2
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]+	178.12265	138.7
[M+Na]+	200.10459	146.9
[M-H]-	176.10809	141.4
[M+NH4]+	195.14919	158.1
[M+K]+	216.07853	145.3
[M+H-H2O]+	160.11263	132.9
[M+HCOO]-	222.11357	159.3
[M+CH3COO]-	236.12922	182.8
[M+Na-2H]-	198.09004	144.9
[M]+	177.11482	139.9
[M]-	177.11592	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe