CID 341779

Sesquicineole

Structural Information

Molecular Formula

C₁₅H₂₆O

SMILES

CC(=CCCC1(C2CCC(O1)(CC2)C)C)C

InChI

InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3

InChIKey

BAQRIYKLDIPFQB-UHFFFAOYSA-N

Compound name

1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 222.19836 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]+	223.205636	157.8
[M+Na]+	245.187578	161.7
[M-H]-	221.191084	154.7
[M+NH4]+	240.232183	183.2
[M+K]+	261.161518	159.5
[M+H-H2O]+	205.195620	152.7
[M+HCOO]-	267.196561	166.0
[M+CH3COO]-	281.212211	196.1
[M+Na-2H]-	243.173026	166.9
[M]+	222.19781142	159.8
[M]-	222.19890858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe