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

8
Annotation Hits: 31
References: 57990
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	115.6
[M+Na]+	109.06238	123.1
[M-H]-	85.065890	116.4
[M+NH4]+	104.10699	139.6
[M+K]+	125.03632	124.1
[M+H-H2O]+	69.070426	111.8
[M+HCOO]-	131.07137	138.2
[M+CH3COO]-	145.08702	167.0
[M+Na-2H]-	107.04783	120.9
[M]+	86.072617	116.0
[M]-	86.073715	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe