CID 111401

68891-91-8

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
1
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]+ 265.21620 161.8
[M+Na]+ 287.19814 164.3
[M-H]- 263.20164 166.2
[M+NH4]+ 282.24274 180.2
[M+K]+ 303.17208 164.9
[M+H-H2O]+ 247.20618 157.5
[M+HCOO]- 309.20712 176.8
[M+CH3COO]- 323.22277 201.8
[M+Na-2H]- 285.18359 158.5
[M]+ 264.20837 156.5
[M]- 264.20947 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.