CID 2826598

Ethyl 4-acetamido-3-nitrobenzoate

Structural Information

Molecular Formula
C11H12N2O5
SMILES
CCOC(=O)C1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O5/c1-3-18-11(15)8-4-5-9(12-7(2)14)10(6-8)13(16)17/h4-6H,3H2,1-2H3,(H,12,14)
InChIKey
AQEATNDLNBFMRO-UHFFFAOYSA-N
Compound name
ethyl 4-acetamido-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

252.07462 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.081896 152.4
[M+Na]+ 275.063838 158.5
[M-H]- 251.067344 156.3
[M+NH4]+ 270.108443 168.3
[M+K]+ 291.037778 153.7
[M+H-H2O]+ 235.071880 150.3
[M+HCOO]- 297.072821 177.5
[M+CH3COO]- 311.088471 190.1
[M+Na-2H]- 273.049286 157.3
[M]+ 252.07407142 153.1
[M]- 252.07516858 153.1
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