CID 108315

55066-57-4

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC1CC(=C(C)C)CCC1C
InChI
InChI=1S/C13H22O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h10,12H,5-8H2,1-4H3
InChIKey
BJSRPZMUHWIMMD-UHFFFAOYSA-N
Compound name
(2-methyl-5-propan-2-ylidenecyclohexyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.2
[M+Na]+ 233.151208 155.0
[M-H]- 209.154714 153.0
[M+NH4]+ 228.195813 169.3
[M+K]+ 249.125148 153.6
[M+H-H2O]+ 193.159250 144.8
[M+HCOO]- 255.160191 168.0
[M+CH3COO]- 269.175841 189.5
[M+Na-2H]- 231.136656 149.6
[M]+ 210.16144142 148.2
[M]- 210.16253858 148.2
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.