CID 94275

Delta-guaiene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
InChIKey
YHAJBLWYOIUHHM-GUTXKFCHSA-N
Compound name
(3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

610
Patents

204.1878 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 146.3
[M+Na]+ 227.177018 150.7
[M-H]- 203.180524 151.4
[M+NH4]+ 222.221623 167.3
[M+K]+ 243.150958 150.5
[M+H-H2O]+ 187.185060 142.4
[M+HCOO]- 249.186001 163.8
[M+CH3COO]- 263.201651 192.6
[M+Na-2H]- 225.162466 145.9
[M]+ 204.18725142 140.3
[M]- 204.18834858 140.3
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.