CID 527491

Isokessane

Structural Information

Molecular Formula
C15H26O
SMILES
CC1CCC2C1CC3CCC2(OC3(C)C)C
InChI
InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3
InChIKey
QRVMFXFSGYDNJI-UHFFFAOYSA-N
Compound name
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

36
Patents

222.19836 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 160.1
[M+Na]+ 245.187578 168.6
[M-H]- 221.191084 164.0
[M+NH4]+ 240.232183 183.8
[M+K]+ 261.161518 161.6
[M+H-H2O]+ 205.195620 159.8
[M+HCOO]- 267.196561 169.3
[M+CH3COO]- 281.212211 169.9
[M+Na-2H]- 243.173026 166.2
[M]+ 222.19781142 158.6
[M]- 222.19890858 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.