CID 915131

Alpha-acetyl-5-nitro-2-furanacrylic acid ethyl ester

Structural Information

Molecular Formula
C11H11NO6
SMILES
CCOC(=O)/C(=C/C1=CC=C(O1)[N+](=O)[O-])/C(=O)C
InChI
InChI=1S/C11H11NO6/c1-3-17-11(14)9(7(2)13)6-8-4-5-10(18-8)12(15)16/h4-6H,3H2,1-2H3/b9-6+
InChIKey
QTLBKSGZCHZBHO-RMKNXTFCSA-N
Compound name
ethyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06592 155.4
[M+Na]+ 276.04786 161.4
[M-H]- 252.05136 159.8
[M+NH4]+ 271.09246 171.6
[M+K]+ 292.02180 157.9
[M+H-H2O]+ 236.05590 154.2
[M+HCOO]- 298.05684 178.6
[M+CH3COO]- 312.07249 186.1
[M+Na-2H]- 274.03331 158.6
[M]+ 253.05809 157.8
[M]- 253.05919 157.8
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.