CID 5363633

863489-15-0

Structural Information

Molecular Formula

C₁₆H₂₈O₃

SMILES

CC(=O)OCCCCCCCCCC/C=C\C1CO1

InChI

InChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-

InChIKey

SSNSHVODQWMOJI-BENRWUELSA-N

Compound name

[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.20386 Da
Monoisotopic Mass: 4.5
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]+	269.211136	168.9
[M+Na]+	291.193078	174.6
[M-H]-	267.196584	172.8
[M+NH4]+	286.237683	179.7
[M+K]+	307.167018	172.1
[M+H-H2O]+	251.201120	161.4
[M+HCOO]-	313.202061	189.0
[M+CH3COO]-	327.217711	201.8
[M+Na-2H]-	289.178526	171.2
[M]+	268.20331142	177.8
[M]-	268.20440858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe