CID 5748741

(tetrahydrofurfuryl)amylcarbinyl acetate

Structural Information

Molecular Formula
C13H20O3
SMILES
CCCCC[C@H](COC(=O)C)C1=CC=CO1
InChI
InChI=1S/C13H20O3/c1-3-4-5-7-12(10-16-11(2)14)13-8-6-9-15-13/h6,8-9,12H,3-5,7,10H2,1-2H3/t12-/m1/s1
InChIKey
QRLQCSMQOYWRTA-GFCCVEGCSA-N
Compound name
[(2R)-2-(furan-2-yl)heptyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.14125 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14853 155.1
[M+Na]+ 247.13047 160.6
[M-H]- 223.13397 158.7
[M+NH4]+ 242.17507 173.7
[M+K]+ 263.10441 160.6
[M+H-H2O]+ 207.13851 149.1
[M+HCOO]- 269.13945 177.0
[M+CH3COO]- 283.15510 189.6
[M+Na-2H]- 245.11592 157.3
[M]+ 224.14070 160.1
[M]- 224.14180 160.1
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

No patent data available for this compound.