CID 12302131

Beta-bulnesene

Structural Information

Molecular Formula

C₁₅H₂₄

SMILES

CC1CCC2=C(CCC(=C(C)C)CC12)C

InChI

InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3

InChIKey

XUTBNOJXXIWRCB-UHFFFAOYSA-N

Compound name

3,8-dimethyl-5-propan-2-ylidene-2,3,3a,4,6,7-hexahydro-1H-azulene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 204.1878 Da
Monoisotopic Mass: 3.9
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	146.5
[M+Na]+	227.17702	150.9
[M-H]-	203.18052	151.6
[M+NH4]+	222.22162	167.6
[M+K]+	243.15096	150.8
[M+H-H2O]+	187.18506	142.6
[M+HCOO]-	249.18600	163.9
[M+CH3COO]-	263.20165	192.0
[M+Na-2H]-	225.16247	146.1
[M]+	204.18725	140.4
[M]-	204.18835	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe