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
3
Annotation Hits

0
References

73
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 149.4
[M+Na]+ 231.13555 154.1
[M-H]- 207.13905 152.1
[M+NH4]+ 226.18015 168.2
[M+K]+ 247.10949 152.5
[M+H-H2O]+ 191.14359 143.5
[M+HCOO]- 253.14453 168.6
[M+CH3COO]- 267.16018 188.6
[M+Na-2H]- 229.12100 150.4
[M]+ 208.14578 148.4
[M]- 208.14688 148.4
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