CID 228584

Methyl 3-(furan-2-yl)-3-oxopropanoate

Structural Information

Molecular Formula
C8H8O4
SMILES
COC(=O)CC(=O)C1=CC=CO1
InChI
InChI=1S/C8H8O4/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKey
YGTDKZHHEPVYGJ-UHFFFAOYSA-N
Compound name
methyl 3-(furan-2-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

168.04225 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.049526 132.4
[M+Na]+ 191.031468 140.2
[M-H]- 167.034974 136.9
[M+NH4]+ 186.076073 153.1
[M+K]+ 207.005408 141.4
[M+H-H2O]+ 151.039510 127.3
[M+HCOO]- 213.040451 156.5
[M+CH3COO]- 227.056101 175.7
[M+Na-2H]- 189.016916 137.5
[M]+ 168.04170142 136.3
[M]- 168.04279858 136.3
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