CID 112053

10486-26-7

Structural Information

Molecular Formula
C18H28O2
SMILES
CCC(=O)OC1CC(C2CC(=C(C)C)CC2C(=C1)C)C
InChI
InChI=1S/C18H28O2/c1-6-18(19)20-15-7-12(4)16-9-14(11(2)3)10-17(16)13(5)8-15/h7,13,15-17H,6,8-10H2,1-5H3
InChIKey
ZXXZNGHSKXHZPG-UHFFFAOYSA-N
Compound name
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 163.9
[M+Na]+ 299.198138 167.9
[M-H]- 275.201644 169.0
[M+NH4]+ 294.242743 182.4
[M+K]+ 315.172078 168.5
[M+H-H2O]+ 259.206180 159.8
[M+HCOO]- 321.207121 180.0
[M+CH3COO]- 335.222771 204.7
[M+Na-2H]- 297.183586 160.5
[M]+ 276.20837142 160.7
[M]- 276.20946858 160.7
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.