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

6
Annotation Hits: 32
References: 18756
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]+	101.09609	121.0
[M+Na]+	123.07803	131.6
[M+NH4]+	118.12263	129.3
[M+K]+	139.05197	127.1
[M-H]-	99.081534	120.1
[M+Na-2H]-	121.06348	125.2
[M]+	100.08826	122.2
[M]-	100.08936	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe