CID 95374

Nsc 5144

Structural Information

Molecular Formula
C16H20N2O7
SMILES
CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H20N2O7/c1-3-24-14(19)10-9-13(16(21)25-4-2)17-15(20)11-5-7-12(8-6-11)18(22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)
InChIKey
OTQQWHKIMACEHP-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-nitrobenzoyl)amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

352.12704 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13432 180.1
[M+Na]+ 375.11626 182.5
[M-H]- 351.11976 182.7
[M+NH4]+ 370.16086 191.1
[M+K]+ 391.09020 178.4
[M+H-H2O]+ 335.12430 176.6
[M+HCOO]- 397.12524 202.0
[M+CH3COO]- 411.14089 208.1
[M+Na-2H]- 373.10171 181.2
[M]+ 352.12649 182.8
[M]- 352.12759 182.8
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