CID 180

Acetone

Structural Information

Molecular Formula

SMILES

CC(=O)C

InChI

InChI=1S/C3H6O/c1-3(2)4/h1-2H3

InChIKey

CSCPPACGZOOCGX-UHFFFAOYSA-N

Compound name

propan-2-one

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 21067
References: 409178
Patents: 58.041866 Da
Monoisotopic Mass: -0.1
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]+	59.049142	107.3
[M+Na]+	81.031084	118.7
[M+NH4]+	76.075689	116.3
[M+K]+	97.005024	113.8
[M-H]-	57.034590	107.2
[M+Na-2H]-	79.016532	112.4
[M]+	58.041317	108.7
[M]-	58.042415	108.7

Literature stripe

literature stripe

Patent stripe

patents stripe