CID 12486450

10565-14-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

281.08994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 161.8
[M+Na]+ 304.07916 166.7
[M-H]- 280.08266 165.1
[M+NH4]+ 299.12376 176.4
[M+K]+ 320.05310 162.5
[M+H-H2O]+ 264.08720 159.4
[M+HCOO]- 326.08814 184.4
[M+CH3COO]- 340.10379 193.0
[M+Na-2H]- 302.06461 164.8
[M]+ 281.08939 164.4
[M]- 281.09049 164.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe