CID 110929

3-(4-methylcyclohex-3-enyl)but-3-enyl acetate

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CCC(CC1)C(=C)CCOC(=O)C
InChI
InChI=1S/C13H20O2/c1-10-4-6-13(7-5-10)11(2)8-9-15-12(3)14/h4,13H,2,5-9H2,1,3H3
InChIKey
IVIORUOCIAMOLJ-UHFFFAOYSA-N
Compound name
3-(4-methylcyclohex-3-en-1-yl)but-3-enyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

208.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.15361 150.0
[M+Na]+ 231.13555 160.2
[M+NH4]+ 226.18015 157.6
[M+K]+ 247.10949 154.2
[M-H]- 207.13905 151.1
[M+Na-2H]- 229.12100 153.9
[M]+ 208.14578 151.5
[M]- 208.14688 151.5
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

patents stripe