CID 80048

Alpha-elemene

Structural Information

Molecular Formula
C15H24
SMILES
CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C
InChI
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1
InChIKey
QDUJKDRUFBJYSQ-OAHLLOKOSA-N
Compound name
(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

300
Patents

204.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 148.4
[M+Na]+ 227.177018 154.2
[M-H]- 203.180524 151.6
[M+NH4]+ 222.221623 170.0
[M+K]+ 243.150958 151.5
[M+H-H2O]+ 187.185060 143.9
[M+HCOO]- 249.186001 166.5
[M+CH3COO]- 263.201651 191.4
[M+Na-2H]- 225.162466 149.1
[M]+ 204.18725142 145.9
[M]- 204.18834858 145.9
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