CID 99899

Ipomeamarone

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC(C)CC(=O)CC1(CCC(O1)C2=COC=C2)C

InChI

InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3

InChIKey

WOFDWNOSFDVCDF-UHFFFAOYSA-N

Compound name

1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 49
Patents: 250.15689 Da
Monoisotopic Mass: 2.3
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]+	251.16417	160.3
[M+Na]+	273.14611	165.8
[M-H]-	249.14961	167.8
[M+NH4]+	268.19071	180.0
[M+K]+	289.12005	166.4
[M+H-H2O]+	233.15415	155.8
[M+HCOO]-	295.15509	179.8
[M+CH3COO]-	309.17074	193.7
[M+Na-2H]-	271.13156	160.9
[M]+	250.15634	162.6
[M]-	250.15744	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe