CID 39750

2-methyl-5-undecanone

Structural Information

Molecular Formula

C₁₂H₂₄O

SMILES

CCCCCCC(=O)CCC(C)C

InChI

InChI=1S/C12H24O/c1-4-5-6-7-8-12(13)10-9-11(2)3/h11H,4-10H2,1-3H3

InChIKey

JLTHSCDXCKBHCZ-UHFFFAOYSA-N

Compound name

2-methylundecan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 184.18271 Da
Monoisotopic Mass: 4.0
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]+	185.18999	148.7
[M+Na]+	207.17193	153.4
[M-H]-	183.17543	148.2
[M+NH4]+	202.21653	168.8
[M+K]+	223.14587	152.4
[M+H-H2O]+	167.17997	143.5
[M+HCOO]-	229.18091	169.0
[M+CH3COO]-	243.19656	188.2
[M+Na-2H]-	205.15738	150.1
[M]+	184.18216	151.8
[M]-	184.18326	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe