CID 11262

3-methyl-2-pentanone

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

CCC(C)C(=O)C

InChI

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

InChIKey

UIHCLUNTQKBZGK-UHFFFAOYSA-N

Compound name

3-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 31168
Patents: 100.08881 Da
Monoisotopic Mass: 1.3
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]+	101.096086	120.4
[M+Na]+	123.078028	127.5
[M-H]-	99.081534	121.0
[M+NH4]+	118.122633	143.8
[M+K]+	139.051968	128.2
[M+H-H2O]+	83.086070	116.4
[M+HCOO]-	145.087011	142.7
[M+CH3COO]-	159.102661	170.0
[M+Na-2H]-	121.063476	125.1
[M]+	100.08826142	121.1
[M]-	100.08935858	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe