CID 52271

Ethyl 4-[(3-nitrophenyl)methylideneamino]benzoate

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)N=CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O4/c1-2-22-16(19)13-6-8-14(9-7-13)17-11-12-4-3-5-15(10-12)18(20)21/h3-11H,2H2,1H3
InChIKey
CFHPLYRQKPLRNN-UHFFFAOYSA-N
Compound name
ethyl 4-[(3-nitrophenyl)methylideneamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

298.09537 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 167.7
[M+Na]+ 321.084588 173.2
[M-H]- 297.088094 175.6
[M+NH4]+ 316.129193 181.9
[M+K]+ 337.058528 166.6
[M+H-H2O]+ 281.092630 163.4
[M+HCOO]- 343.093571 194.6
[M+CH3COO]- 357.109221 200.9
[M+Na-2H]- 319.070036 173.8
[M]+ 298.09482142 168.6
[M]- 298.09591858 168.6
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

patents stripe