CID 3020011

Einecs 283-432-4

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CC(=C)C1CCC(C1=C)(C)C(=O)C2CCCC2=O

InChI

InChI=1S/C16H22O2/c1-10(2)12-8-9-16(4,11(12)3)15(18)13-6-5-7-14(13)17/h12-13H,1,3,5-9H2,2,4H3

InChIKey

YJGPAVJDRYYIKH-UHFFFAOYSA-N

Compound name

2-(1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentanecarbonyl)cyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 246.16199 Da
Monoisotopic Mass: 3.3
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]+	247.169266	159.5
[M+Na]+	269.151208	165.2
[M-H]-	245.154714	165.8
[M+NH4]+	264.195813	182.2
[M+K]+	285.125148	161.7
[M+H-H2O]+	229.159250	155.4
[M+HCOO]-	291.160191	178.0
[M+CH3COO]-	305.175841	195.1
[M+Na-2H]-	267.136656	155.0
[M]+	246.16144142	155.4
[M]-	246.16253858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe