CID 5317844

Alpha-guaiene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
InChIKey
ADIDQIZBYUABQK-RWMBFGLXSA-N
Compound name
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

969
Patents

204.1878 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 146.3
[M+Na]+ 227.17702 150.7
[M-H]- 203.18052 151.4
[M+NH4]+ 222.22162 167.3
[M+K]+ 243.15096 150.5
[M+H-H2O]+ 187.18506 142.4
[M+HCOO]- 249.18600 163.8
[M+CH3COO]- 263.20165 192.6
[M+Na-2H]- 225.16247 145.9
[M]+ 204.18725 140.3
[M]- 204.18835 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

literature stripe

Patent stripe

patents stripe