CID 370288

5-nitrofurylmalonic acid diethyl ester

Structural Information

Molecular Formula
C11H13NO7
SMILES
CCOC(=O)C(C1=CC=C(O1)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C11H13NO7/c1-3-17-10(13)9(11(14)18-4-2)7-5-6-8(19-7)12(15)16/h5-6,9H,3-4H2,1-2H3
InChIKey
WWWZGRQUXUBKDS-UHFFFAOYSA-N
Compound name
diethyl 2-(5-nitrofuran-2-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0692 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07648 159.1
[M+Na]+ 294.05842 164.5
[M-H]- 270.06192 163.3
[M+NH4]+ 289.10302 174.5
[M+K]+ 310.03236 162.2
[M+H-H2O]+ 254.06646 157.6
[M+HCOO]- 316.06740 182.3
[M+CH3COO]- 330.08305 189.2
[M+Na-2H]- 292.04387 162.5
[M]+ 271.06865 163.5
[M]- 271.06975 163.5
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.