CID 6510411

330683-82-4

Structural Information

Molecular Formula
C16H13NO6
SMILES
CC(=O)/C(=C\C1=CC=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)OC
InChI
InChI=1S/C16H13NO6/c1-10(18)14(16(19)22-2)9-13-6-7-15(23-13)11-4-3-5-12(8-11)17(20)21/h3-9H,1-2H3/b14-9+
InChIKey
JKKQVBDHYSROCQ-NTEUORMPSA-N
Compound name
methyl (2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07428 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08156 171.7
[M+Na]+ 338.06350 177.2
[M-H]- 314.06700 179.4
[M+NH4]+ 333.10810 185.1
[M+K]+ 354.03744 172.3
[M+H-H2O]+ 298.07154 169.2
[M+HCOO]- 360.07248 194.6
[M+CH3COO]- 374.08813 198.2
[M+Na-2H]- 336.04895 173.9
[M]+ 315.07373 173.7
[M]- 315.07483 173.7
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.