CID 111401

Einecs 272-584-7

Structural Information

Molecular Formula
C17H28O2
SMILES
CC1CCCC(C2C1CC(C2)C(=C)C)COC(=O)C
InChI
InChI=1S/C17H28O2/c1-11(2)15-8-16-12(3)6-5-7-14(17(16)9-15)10-19-13(4)18/h12,14-17H,1,5-10H2,2-4H3
InChIKey
BMQJGVKRKKKNKS-UHFFFAOYSA-N
Compound name
(8-methyl-2-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-4-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

264.20892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 161.8
[M+Na]+ 287.198138 164.3
[M-H]- 263.201644 166.2
[M+NH4]+ 282.242743 180.2
[M+K]+ 303.172078 164.9
[M+H-H2O]+ 247.206180 157.5
[M+HCOO]- 309.207121 176.8
[M+CH3COO]- 323.222771 201.8
[M+Na-2H]- 285.183586 158.5
[M]+ 264.20837142 156.5
[M]- 264.20946858 156.5
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.