CID 61405

Allyl cyclohexanebutyrate

Structural Information

Molecular Formula
C13H22O2
SMILES
C=CCOC(=O)CCCC1CCCCC1
InChI
InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2
InChIKey
SIIAEMSHVLJRHI-UHFFFAOYSA-N
Compound name
prop-2-enyl 4-cyclohexylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

181
Patents

210.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 152.2
[M+Na]+ 233.15121 155.1
[M-H]- 209.15471 154.0
[M+NH4]+ 228.19581 170.5
[M+K]+ 249.12515 153.2
[M+H-H2O]+ 193.15925 145.8
[M+HCOO]- 255.16019 170.9
[M+CH3COO]- 269.17584 187.0
[M+Na-2H]- 231.13666 154.0
[M]+ 210.16144 150.0
[M]- 210.16254 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe