CID 29771

5-dodecanone

Structural Information

Molecular Formula

C₁₂H₂₄O

SMILES

CCCCCCCC(=O)CCCC

InChI

InChI=1S/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3

InChIKey

DOXYUCZSYSEALW-UHFFFAOYSA-N

Compound name

dodecan-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 512
Patents: 184.18271 Da
Monoisotopic Mass: 4.5
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	148.4
[M+Na]+	207.17193	153.2
[M-H]-	183.17543	147.7
[M+NH4]+	202.21653	168.5
[M+K]+	223.14587	151.8
[M+H-H2O]+	167.17997	143.1
[M+HCOO]-	229.18091	169.7
[M+CH3COO]-	243.19656	187.4
[M+Na-2H]-	205.15738	151.1
[M]+	184.18216	152.1
[M]-	184.18326	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe