CID 443169

(3s,6s)-6-isopropenyl-3-methyloxepan-2-one

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C[C@H]1CC[C@H](COC1=O)C(=C)C

InChI

InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1

InChIKey

BBKYOZJVRPOMGL-DTWKUNHWSA-N

Compound name

(3S,6S)-3-methyl-6-prop-1-en-2-yloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 2.6
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]+	169.122316	129.5
[M+Na]+	191.104258	133.6
[M-H]-	167.107764	134.4
[M+NH4]+	186.148863	147.5
[M+K]+	207.078198	137.8
[M+H-H2O]+	151.112300	125.2
[M+HCOO]-	213.113241	147.7
[M+CH3COO]-	227.128891	182.7
[M+Na-2H]-	189.089706	132.9
[M]+	168.11449142	124.6
[M]-	168.11558858	124.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.