CID 44145854

Einecs 275-787-9

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)O[C@H]1C[C@H](CC[C@@H]1C)C(=C)C
InChI
InChI=1S/C13H22O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h10-12H,2,5-8H2,1,3-4H3/t10-,11-,12-/m0/s1
InChIKey
HWOVQMSYUZIVEB-SRVKXCTJSA-N
Compound name
[(1S,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 150.0
[M+Na]+ 233.15121 154.7
[M-H]- 209.15471 152.8
[M+NH4]+ 228.19581 169.0
[M+K]+ 249.12515 153.3
[M+H-H2O]+ 193.15925 144.5
[M+HCOO]- 255.16019 167.8
[M+CH3COO]- 269.17584 190.2
[M+Na-2H]- 231.13666 149.4
[M]+ 210.16144 148.0
[M]- 210.16254 148.0
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.