CID 11401358

2-propenoic acid, [4-(hydroxymethyl)cyclohexyl]methyl ester

Structural Information

Molecular Formula
C11H18O3
SMILES
C=CC(=O)OCC1CCC(CC1)CO
InChI
InChI=1S/C11H18O3/c1-2-11(13)14-8-10-5-3-9(7-12)4-6-10/h2,9-10,12H,1,3-8H2
InChIKey
URLYGBGJPQYXBN-UHFFFAOYSA-N
Compound name
[4-(hydroxymethyl)cyclohexyl]methyl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3629
Patents

198.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.132876 145.8
[M+Na]+ 221.114818 150.1
[M-H]- 197.118324 147.0
[M+NH4]+ 216.159423 164.2
[M+K]+ 237.088758 148.3
[M+H-H2O]+ 181.122860 140.2
[M+HCOO]- 243.123801 163.9
[M+CH3COO]- 257.139451 181.5
[M+Na-2H]- 219.100266 147.6
[M]+ 198.12505142 142.9
[M]- 198.12614858 142.9
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