CID 53408000

891782-57-3

Structural Information

Molecular Formula
C13H15NO6
SMILES
CCOC(=O)CC1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C13H15NO6/c1-3-19-12(15)8-9-5-6-10(13(16)20-4-2)7-11(9)14(17)18/h5-7H,3-4,8H2,1-2H3
InChIKey
SKZKACZIGOSXQL-UHFFFAOYSA-N
Compound name
ethyl 4-(2-ethoxy-2-oxoethyl)-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.08994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.097216 161.4
[M+Na]+ 304.079158 167.5
[M-H]- 280.082664 165.1
[M+NH4]+ 299.123763 176.5
[M+K]+ 320.053098 162.9
[M+H-H2O]+ 264.087200 159.2
[M+HCOO]- 326.088141 185.1
[M+CH3COO]- 340.103791 193.4
[M+Na-2H]- 302.064606 165.1
[M]+ 281.08939142 165.1
[M]- 281.09048858 165.1
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.