CID 3023737

(3-methyl-2-furyl)methyl valerate

Structural Information

Molecular Formula
C11H16O3
SMILES
CCCCC(=O)OCC1=C(C=CO1)C
InChI
InChI=1S/C11H16O3/c1-3-4-5-11(12)14-8-10-9(2)6-7-13-10/h6-7H,3-5,8H2,1-2H3
InChIKey
VYDQCRQZKDOHND-UHFFFAOYSA-N
Compound name
(3-methylfuran-2-yl)methyl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 144.1
[M+Na]+ 219.099158 151.6
[M-H]- 195.102664 148.3
[M+NH4]+ 214.143763 164.2
[M+K]+ 235.073098 151.7
[M+H-H2O]+ 179.107200 138.7
[M+HCOO]- 241.108141 167.7
[M+CH3COO]- 255.123791 183.9
[M+Na-2H]- 217.084606 148.0
[M]+ 196.10939142 149.3
[M]- 196.11048858 149.3
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.