CID 5281515

Beta-caryophyllene

Structural Information

Molecular Formula
C15H24
SMILES
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
InChIKey
NPNUFJAVOOONJE-GFUGXAQUSA-N
Compound name
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1189
References

22282
Patents

204.1878 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 142.4
[M+Na]+ 227.17702 144.0
[M+NH4]+ 222.22162 144.1
[M+K]+ 243.15096 144.5
[M-H]- 203.18052 142.9
[M+Na-2H]- 225.16247 145.1
[M]+ 204.18725 142.8
[M]- 204.18835 142.8
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