CID 169930

37492-43-6

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCCCCCC1C(CCC1=O)C(=O)CC

InChI

InChI=1S/C14H24O2/c1-3-5-6-7-8-11-12(13(15)4-2)9-10-14(11)16/h11-12H,3-10H2,1-2H3

InChIKey

WVTTZKJVUNCKHG-UHFFFAOYSA-N

Compound name

2-hexyl-3-propanoylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.17763 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]+	225.18491	156.2
[M+Na]+	247.16685	161.5
[M-H]-	223.17035	158.9
[M+NH4]+	242.21145	176.5
[M+K]+	263.14079	159.2
[M+H-H2O]+	207.17489	150.7
[M+HCOO]-	269.17583	176.7
[M+CH3COO]-	283.19148	192.7
[M+Na-2H]-	245.15230	155.0
[M]+	224.17708	157.4
[M]-	224.17818	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe