CID 688322

4-tert-butylcyclohexyl acrylate

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)(C)C1CCC(CC1)OC(=O)C=C
InChI
InChI=1S/C13H22O2/c1-5-12(14)15-11-8-6-10(7-9-11)13(2,3)4/h5,10-11H,1,6-9H2,2-4H3
InChIKey
LAIJAUHBAWLPCO-UHFFFAOYSA-N
Compound name
(4-tert-butylcyclohexyl) prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3931
Patents

210.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.3
[M+Na]+ 233.151208 154.8
[M-H]- 209.154714 152.9
[M+NH4]+ 228.195813 169.3
[M+K]+ 249.125148 153.4
[M+H-H2O]+ 193.159250 145.1
[M+HCOO]- 255.160191 167.5
[M+CH3COO]- 269.175841 187.8
[M+Na-2H]- 231.136656 152.4
[M]+ 210.16144142 148.0
[M]- 210.16253858 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

literature stripe

Patent stripe

patents stripe