CID 1742210

Caryophyllene oxide

Structural Information

Molecular Formula
C15H24O
SMILES
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
InChI
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
InChIKey
NVEQFIOZRFFVFW-RGCMKSIDSA-N
Compound name
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

146
References

14411
Patents

220.18271 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 146.2
[M+Na]+ 243.17193 157.5
[M-H]- 219.17543 150.6
[M+NH4]+ 238.21653 151.0
[M+K]+ 259.14587 154.6
[M+H-H2O]+ 203.17997 144.2
[M+HCOO]- 265.18091 152.6
[M+CH3COO]- 279.19656 154.2
[M+Na-2H]- 241.15738 157.3
[M]+ 220.18216 151.8
[M]- 220.18326 151.8
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

patents stripe