CID 66349

5-acetoxymethyl-2-furaldehyde

Structural Information

Molecular Formula
C8H8O4
SMILES
CC(=O)OCC1=CC=C(O1)C=O
InChI
InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
InChIKey
QAVITTVTXPZTSE-UHFFFAOYSA-N
Compound name
(5-formylfuran-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

934
Patents

168.04225 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 131.0
[M+Na]+ 191.03147 140.0
[M-H]- 167.03497 135.8
[M+NH4]+ 186.07607 152.1
[M+K]+ 207.00541 140.8
[M+H-H2O]+ 151.03951 126.1
[M+HCOO]- 213.04045 156.1
[M+CH3COO]- 227.05610 176.0
[M+Na-2H]- 189.01692 136.8
[M]+ 168.04170 135.9
[M]- 168.04280 135.9
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