CID 10104370

Beta-bisabolene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@H](CC1)C(=C)CCC=C(C)C
InChI
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1
InChIKey
XZRVRYFILCSYSP-OAHLLOKOSA-N
Compound name
(4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

71
References

1499
Patents

204.1878 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 151.8
[M+Na]+ 227.17702 155.7
[M-H]- 203.18052 154.2
[M+NH4]+ 222.22162 170.9
[M+K]+ 243.15096 152.6
[M+H-H2O]+ 187.18506 146.0
[M+HCOO]- 249.18600 169.8
[M+CH3COO]- 263.20165 190.7
[M+Na-2H]- 225.16247 151.7
[M]+ 204.18725 148.6
[M]- 204.18835 148.6
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