CID 6444407

2-cycloocten-1-one, 3,7-dimethyl-6-(3-methyl-1-oxo-2-butenyl)-, trans-(-)-

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@@H]1CC(=O)/C=C(\CC[C@H]1C(=O)C=C(C)C)/C
InChI
InChI=1S/C15H22O2/c1-10(2)7-15(17)14-6-5-11(3)8-13(16)9-12(14)4/h7-8,12,14H,5-6,9H2,1-4H3/b11-8-/t12-,14-/m1/s1
InChIKey
QSEXTUGQYXMUHW-YTYACIELSA-N
Compound name
(2Z,6R,7R)-3,7-dimethyl-6-(3-methylbut-2-enoyl)cyclooct-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.16199 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 158.6
[M+Na]+ 257.15121 163.2
[M-H]- 233.15471 160.4
[M+NH4]+ 252.19581 166.9
[M+K]+ 273.12515 163.0
[M+H-H2O]+ 217.15925 155.2
[M+HCOO]- 279.16019 166.8
[M+CH3COO]- 293.17584 227.6
[M+Na-2H]- 255.13666 155.9
[M]+ 234.16144 157.9
[M]- 234.16254 157.9
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.