CID 3039053

42069-73-8

Structural Information

Molecular Formula
C16H14ClN3O6
SMILES
CCOC(C(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-])NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H14ClN3O6/c1-2-26-16(18-11-4-6-12(7-5-11)19(22)23)15(21)10-3-8-13(17)14(9-10)20(24)25/h3-9,16,18H,2H2,1H3
InChIKey
NPWYRFSCWMAANE-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-nitrophenyl)-2-ethoxy-2-(4-nitroanilino)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0571 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.06438 185.2
[M+Na]+ 402.04632 188.1
[M-H]- 378.04982 190.8
[M+NH4]+ 397.09092 194.4
[M+K]+ 418.02026 177.0
[M+H-H2O]+ 362.05436 186.2
[M+HCOO]- 424.05530 204.8
[M+CH3COO]- 438.07095 207.7
[M+Na-2H]- 400.03177 189.9
[M]+ 379.05655 185.4
[M]- 379.05765 185.4
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.