CID 7822

5-methylheptan-3-one

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCC(C)CC(=O)CC

InChI

InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

InChIKey

PSBKJPTZCVYXSD-UHFFFAOYSA-N

Compound name

5-methylheptan-3-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 4689
Patents: 128.12012 Da
Monoisotopic Mass: 2.2
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	129.9
[M+Na]+	151.109338	136.2
[M-H]-	127.112844	130.1
[M+NH4]+	146.153943	152.2
[M+K]+	167.083278	136.3
[M+H-H2O]+	111.117380	125.5
[M+HCOO]-	173.118321	151.5
[M+CH3COO]-	187.133971	176.1
[M+Na-2H]-	149.094786	133.5
[M]+	128.11957142	131.4
[M]-	128.12066858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe