CID 91835

56395-51-8

Structural Information

Molecular Formula
C13H15ClN2O5
SMILES
CCOC(=CC(=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
InChIKey
HQNNPPIMYIDPEH-UHFFFAOYSA-N
Compound name
ethyl 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]+ 315.07424 169.0
[M+Na]+ 337.05618 174.6
[M-H]- 313.05968 172.2
[M+NH4]+ 332.10078 183.2
[M+K]+ 353.03012 167.7
[M+H-H2O]+ 297.06422 167.6
[M+HCOO]- 359.06516 188.9
[M+CH3COO]- 373.08081 199.9
[M+Na-2H]- 335.04163 172.3
[M]+ 314.06641 172.6
[M]- 314.06751 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.