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]+ 282.09722 161.4
[M+Na]+ 304.07916 167.5
[M-H]- 280.08266 165.1
[M+NH4]+ 299.12376 176.5
[M+K]+ 320.05310 162.9
[M+H-H2O]+ 264.08720 159.2
[M+HCOO]- 326.08814 185.1
[M+CH3COO]- 340.10379 193.4
[M+Na-2H]- 302.06461 165.1
[M]+ 281.08939 165.1
[M]- 281.09049 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

patents stripe