CID 6436610

Ethyl 3-ethoxy-3-((2-chloro-5-nitrophenyl)amino)-2-propenoate

Structural Information

Molecular Formula
C13H15ClN2O5
SMILES
CCO/C(=C/C(=O)OCC)/NC1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H15ClN2O5/c1-3-20-12(8-13(17)21-4-2)15-11-7-9(16(18)19)5-6-10(11)14/h5-8,15H,3-4H2,1-2H3/b12-8+
InChIKey
HQNNPPIMYIDPEH-XYOKQWHBSA-N
Compound name
ethyl (E)-3-(2-chloro-5-nitroanilino)-3-ethoxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06696 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.074236 169.0
[M+Na]+ 337.056178 174.6
[M-H]- 313.059684 172.2
[M+NH4]+ 332.100783 183.2
[M+K]+ 353.030118 167.7
[M+H-H2O]+ 297.064220 167.6
[M+HCOO]- 359.065161 188.9
[M+CH3COO]- 373.080811 199.9
[M+Na-2H]- 335.041626 172.3
[M]+ 314.06641142 172.6
[M]- 314.06750858 172.6
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.