CID 2063485

39562-22-6

Structural Information

Molecular Formula
C14H15NO6
SMILES
CC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)OCCOC
InChI
InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+
InChIKey
UVZJPCAZMGLNTB-UKTHLTGXSA-N
Compound name
2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

72
Patents

293.08994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.097216 165.3
[M+Na]+ 316.079158 170.0
[M-H]- 292.082664 168.4
[M+NH4]+ 311.123763 179.3
[M+K]+ 332.053098 165.1
[M+H-H2O]+ 276.087200 162.9
[M+HCOO]- 338.088141 187.8
[M+CH3COO]- 352.103791 195.0
[M+Na-2H]- 314.064606 167.8
[M]+ 293.08939142 167.6
[M]- 293.09048858 167.6
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

patents stripe