CID 11251

3-methyl-2-butanone

Structural Information

Molecular Formula

C₅H₁₀O

SMILES

CC(C)C(=O)C

InChI

InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChIKey

SYBYTAAJFKOIEJ-UHFFFAOYSA-N

Compound name

3-methylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 31
References: 48005
Patents: 86.073166 Da
Monoisotopic Mass: 0.8
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]+	87.080442	116.5
[M+Na]+	109.06238	127.3
[M+NH4]+	104.10699	125.1
[M+K]+	125.03632	122.6
[M-H]-	85.065890	116.2
[M+Na-2H]-	107.04783	120.7
[M]+	86.072617	117.8
[M]-	86.073715	117.8

Literature stripe

literature stripe

Patent stripe

patents stripe