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

0
References

0
Patents

222.19836 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 160.1
[M+Na]+ 245.18758 168.6
[M-H]- 221.19108 164.0
[M+NH4]+ 240.23218 183.8
[M+K]+ 261.16152 161.6
[M+H-H2O]+ 205.19562 159.8
[M+HCOO]- 267.19656 169.3
[M+CH3COO]- 281.21221 169.9
[M+Na-2H]- 243.17303 166.2
[M]+ 222.19781 158.6
[M]- 222.19891 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.