CID 228015

7-ethyl-2-methyl-4-undecanone

Structural Information

Molecular Formula

C₁₄H₂₈O

SMILES

CCCCC(CC)CCC(=O)CC(C)C

InChI

InChI=1S/C14H28O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-13H,5-11H2,1-4H3

InChIKey

RLGPVWMQXJXBGR-UHFFFAOYSA-N

Compound name

7-ethyl-2-methylundecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 212.21402 Da
Monoisotopic Mass: 5.0
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]+	213.221296	158.1
[M+Na]+	235.203238	161.8
[M-H]-	211.206744	157.3
[M+NH4]+	230.247843	177.0
[M+K]+	251.177178	160.7
[M+H-H2O]+	195.211280	152.7
[M+HCOO]-	257.212221	176.8
[M+CH3COO]-	271.227871	195.0
[M+Na-2H]-	233.188686	157.2
[M]+	212.21347142	161.3
[M]-	212.21456858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe