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

9
Annotation Hits: 1205
References: 25644
Patents: 204.1878 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.19508	145.5
[M+Na]+	227.17702	156.9
[M-H]-	203.18052	149.7
[M+NH4]+	222.22162	150.1
[M+K]+	243.15096	151.8
[M+H-H2O]+	187.18506	141.9
[M+HCOO]-	249.18600	151.7
[M+CH3COO]-	263.20165	153.3
[M+Na-2H]-	225.16247	156.4
[M]+	204.18725	150.8
[M]-	204.18835	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe