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

5328
Patents

198.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 145.8
[M+Na]+ 221.11482 150.1
[M-H]- 197.11832 147.0
[M+NH4]+ 216.15942 164.2
[M+K]+ 237.08876 148.3
[M+H-H2O]+ 181.12286 140.2
[M+HCOO]- 243.12380 163.9
[M+CH3COO]- 257.13945 181.5
[M+Na-2H]- 219.10027 147.6
[M]+ 198.12505 142.9
[M]- 198.12615 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