CID 711386

Oprea1_426292

Structural Information

Molecular Formula
C16H13ClN2O5
SMILES
CCOC(=O)C1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H13ClN2O5/c1-2-24-16(21)11-5-3-4-6-14(11)18-15(20)12-9-10(19(22)23)7-8-13(12)17/h3-9H,2H2,1H3,(H,18,20)
InChIKey
HZQDWYMXWXCUDT-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0513 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.058576 176.7
[M+Na]+ 371.040518 182.6
[M-H]- 347.044024 183.3
[M+NH4]+ 366.085123 189.1
[M+K]+ 387.014458 174.9
[M+H-H2O]+ 331.048560 173.9
[M+HCOO]- 393.049501 196.8
[M+CH3COO]- 407.065151 206.0
[M+Na-2H]- 369.025966 180.3
[M]+ 348.05075142 179.4
[M]- 348.05184858 179.4
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.