CID 6868893

Chembl4577098

Structural Information

Molecular Formula
C16H15N3O5
SMILES
COC1=C(C=C(C=C1)C(=O)N/N=C/C2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C16H15N3O5/c1-23-14-8-5-12(9-15(14)24-2)16(20)18-17-10-11-3-6-13(7-4-11)19(21)22/h3-10H,1-2H3,(H,18,20)/b17-10+
InChIKey
IBXVTWGJXYTFQY-LICLKQGHSA-N
Compound name
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10117 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 173.5
[M+Na]+ 352.09039 185.8
[M+NH4]+ 347.13499 179.4
[M+K]+ 368.06433 182.5
[M-H]- 328.09389 178.8
[M+Na-2H]- 350.07584 180.7
[M]+ 329.10062 176.4
[M]- 329.10172 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.