CID 11265

2-methyl-3-pentanone

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CCC(=O)C(C)C

InChI

InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3

InChIKey

HYTRYEXINDDXJK-UHFFFAOYSA-N

Compound name

2-methylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 8204
Patents: 100.08881 Da
Monoisotopic Mass: 1.5
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	120.4
[M+Na]+	123.07803	127.5
[M-H]-	99.081534	121.0
[M+NH4]+	118.12263	143.8
[M+K]+	139.05197	128.2
[M+H-H2O]+	83.086070	116.4
[M+HCOO]-	145.08701	142.7
[M+CH3COO]-	159.10266	170.0
[M+Na-2H]-	121.06348	125.1
[M]+	100.08826	121.1
[M]-	100.08936	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe