CID 10399059

10,12-peroxycalamenene

Structural Information

Molecular Formula
C15H20O2
SMILES
CC1=CC2=C(C=C1)C3(CCC2C(OO3)(C)C)C
InChI
InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3
InChIKey
ALXPNLYWXCZUCG-UHFFFAOYSA-N
Compound name
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 157.2
[M+Na]+ 255.135548 167.6
[M-H]- 231.139054 162.5
[M+NH4]+ 250.180153 178.6
[M+K]+ 271.109488 164.0
[M+H-H2O]+ 215.143590 156.7
[M+HCOO]- 277.144531 167.8
[M+CH3COO]- 291.160181 168.1
[M+Na-2H]- 253.120996 168.0
[M]+ 232.14578142 159.4
[M]- 232.14687858 159.4
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.