CID 543426

2-methylcyclododecanone

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

CC1CCCCCCCCCCC1=O

InChI

InChI=1S/C13H24O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h12H,2-11H2,1H3

InChIKey

JJUNXABENLJLAY-UHFFFAOYSA-N

Compound name

2-methylcyclododecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 196.18271 Da
Monoisotopic Mass: 4.8
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]+	197.18999	146.1
[M+Na]+	219.17193	148.8
[M-H]-	195.17543	146.3
[M+NH4]+	214.21653	162.5
[M+K]+	235.14587	148.0
[M+H-H2O]+	179.17997	143.5
[M+HCOO]-	241.18091	162.8
[M+CH3COO]-	255.19656	179.0
[M+Na-2H]-	217.15738	147.1
[M]+	196.18216	136.0
[M]-	196.18326	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe