CID 6416

Pinacolone

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CC(=O)C(C)(C)C

InChI

InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

InChIKey

PJGSXYOJTGTZAV-UHFFFAOYSA-N

Compound name

3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 32
References: 21311
Patents: 100.08881 Da
Monoisotopic Mass: 1.2
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]+	101.096086	119.4
[M+Na]+	123.078028	127.3
[M-H]-	99.081534	120.3
[M+NH4]+	118.122633	143.1
[M+K]+	139.051968	128.0
[M+H-H2O]+	83.086070	116.1
[M+HCOO]-	145.087011	141.2
[M+CH3COO]-	159.102661	168.7
[M+Na-2H]-	121.063476	126.1
[M]+	100.08826142	120.3
[M]-	100.08935858	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe