CID 5943399

297146-17-9

Structural Information

Molecular Formula
C23H18ClN3O4
SMILES
C1=CC=C(C=C1)CNC(=O)/C(=C\C2=CC=CC=C2Cl)/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H18ClN3O4/c24-20-9-5-4-8-18(20)14-21(23(29)25-15-16-6-2-1-3-7-16)26-22(28)17-10-12-19(13-11-17)27(30)31/h1-14H,15H2,(H,25,29)(H,26,28)/b21-14+
InChIKey
HNYMJXMGDBFHOQ-KGENOOAVSA-N
Compound name
N-[(E)-3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.09857 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10585 202.5
[M+Na]+ 458.08779 204.4
[M-H]- 434.09129 210.7
[M+NH4]+ 453.13239 209.7
[M+K]+ 474.06173 194.4
[M+H-H2O]+ 418.09583 197.1
[M+HCOO]- 480.09677 221.2
[M+CH3COO]- 494.11242 223.8
[M+Na-2H]- 456.07324 205.0
[M]+ 435.09802 201.2
[M]- 435.09912 201.2
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.