CID 138611

2,2,4-trimethyl-3-pentanone

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CC(C)C(=O)C(C)(C)C

InChI

InChI=1S/C8H16O/c1-6(2)7(9)8(3,4)5/h6H,1-5H3

InChIKey

OVCHQRXVZXVQNQ-UHFFFAOYSA-N

Compound name

2,2,4-trimethylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 790
Patents: 128.12012 Da
Monoisotopic Mass: 2.4
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]+	129.127396	128.3
[M+Na]+	151.109338	135.2
[M-H]-	127.112844	129.0
[M+NH4]+	146.153943	150.9
[M+K]+	167.083278	135.8
[M+H-H2O]+	111.117380	124.8
[M+HCOO]-	173.118321	148.5
[M+CH3COO]-	187.133971	175.7
[M+Na-2H]-	149.094786	132.8
[M]+	128.11957142	129.4
[M]-	128.12066858	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe