CID 8858

Mesityl oxide

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

CC(=CC(=O)C)C

InChI

InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

InChIKey

SHOJXDKTYKFBRD-UHFFFAOYSA-N

Compound name

4-methylpent-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 51
References: 16585
Patents: 98.073166 Da
Monoisotopic Mass: 1.4
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]+	99.080442	118.8
[M+Na]+	121.06238	126.3
[M-H]-	97.065890	119.5
[M+NH4]+	116.10699	142.3
[M+K]+	137.03632	126.4
[M+H-H2O]+	81.070426	114.9
[M+HCOO]-	143.07137	141.3
[M+CH3COO]-	157.08702	168.4
[M+Na-2H]-	119.04783	123.6
[M]+	98.072617	118.8
[M]-	98.073715	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe