CID 62901

Octyl furan-2-carboxylate

Structural Information

Molecular Formula
C13H20O3
SMILES
CCCCCCCCOC(=O)C1=CC=CO1
InChI
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
InChIKey
WVTHGLPXSATJHZ-UHFFFAOYSA-N
Compound name
octyl furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

148
Patents

224.14125 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 154.4
[M+Na]+ 247.130468 160.1
[M-H]- 223.133974 157.8
[M+NH4]+ 242.175073 173.1
[M+K]+ 263.104408 159.7
[M+H-H2O]+ 207.138510 148.3
[M+HCOO]- 269.139451 177.3
[M+CH3COO]- 283.155101 188.7
[M+Na-2H]- 245.115916 157.8
[M]+ 224.14070142 160.0
[M]- 224.14179858 160.0
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