CID 6918391

Beta-elemene

Structural Information

Molecular Formula
C15H24
SMILES
CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C
InChI
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
InChIKey
OPFTUNCRGUEPRZ-QLFBSQMISA-N
Compound name
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

349
References

21489
Patents

204.1878 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 148.3
[M+Na]+ 227.17702 153.4
[M-H]- 203.18052 151.2
[M+NH4]+ 222.22162 169.7
[M+K]+ 243.15096 150.2
[M+H-H2O]+ 187.18506 144.0
[M+HCOO]- 249.18600 165.2
[M+CH3COO]- 263.20165 191.6
[M+Na-2H]- 225.16247 148.1
[M]+ 204.18725 143.8
[M]- 204.18835 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.