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

23
Patents

222.19836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 157.8
[M+Na]+ 245.18758 161.7
[M-H]- 221.19108 154.7
[M+NH4]+ 240.23218 183.2
[M+K]+ 261.16152 159.5
[M+H-H2O]+ 205.19562 152.7
[M+HCOO]- 267.19656 166.0
[M+CH3COO]- 281.21221 196.1
[M+Na-2H]- 243.17303 166.9
[M]+ 222.19781 159.8
[M]- 222.19891 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe