CID 13856912

Guaia-4,6-diene

Structural Information

Molecular Formula
C15H24
SMILES
CC1CCC(=CC2=C(CCC12)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/h9-11,14H,5-8H2,1-4H3
InChIKey
HLXDFKWNOTZIEI-UHFFFAOYSA-N
Compound name
3,8-dimethyl-5-propan-2-yl-1,2,6,7,8,8a-hexahydroazulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

204.1878 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 145.9
[M+Na]+ 227.17702 151.0
[M-H]- 203.18052 151.4
[M+NH4]+ 222.22162 167.1
[M+K]+ 243.15096 151.3
[M+H-H2O]+ 187.18506 142.0
[M+HCOO]- 249.18600 164.6
[M+CH3COO]- 263.20165 193.1
[M+Na-2H]- 225.16247 146.4
[M]+ 204.18725 142.0
[M]- 204.18835 142.0
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