CID 9588306

Brn 4597436

Structural Information

Molecular Formula
C21H17ClN4O4
SMILES
COC1=CC=CC=C1NC2=C(C=CC(=C2)Cl)C(=O)N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H17ClN4O4/c1-30-20-8-3-2-7-18(20)24-19-12-15(22)9-10-17(19)21(27)25-23-13-14-5-4-6-16(11-14)26(28)29/h2-13,24H,1H3,(H,25,27)/b23-13+
InChIKey
OTVNXXGPCXILTB-YDZHTSKRSA-N
Compound name
4-chloro-2-(2-methoxyanilino)-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.09384 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10112 199.3
[M+Na]+ 447.08306 203.5
[M-H]- 423.08656 209.6
[M+NH4]+ 442.12766 208.0
[M+K]+ 463.05700 194.4
[M+H-H2O]+ 407.09110 193.4
[M+HCOO]- 469.09204 222.7
[M+CH3COO]- 483.10769 227.8
[M+Na-2H]- 445.06851 204.5
[M]+ 424.09329 201.1
[M]- 424.09439 201.1
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.