CID 45055206

1-(2-(oxo(3-toluidino)acetyl)carbohydrazonoyl)-2-naphthyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C27H19Cl2N3O4
SMILES
CC1=CC(=CC=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C27H19Cl2N3O4/c1-16-5-4-7-19(13-16)31-25(33)26(34)32-30-15-22-20-8-3-2-6-17(20)9-12-24(22)36-27(35)21-11-10-18(28)14-23(21)29/h2-15H,1H3,(H,31,33)(H,32,34)/b30-15+
InChIKey
OJEBUYVZJLWUSG-FJEPWZHXSA-N
Compound name
[1-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.07526 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.08254 221.7
[M+Na]+ 542.06448 228.4
[M-H]- 518.06798 232.5
[M+NH4]+ 537.10908 229.5
[M+K]+ 558.03842 222.3
[M+H-H2O]+ 502.07252 212.0
[M+HCOO]- 564.07346 236.0
[M+CH3COO]- 578.08911 249.7
[M+Na-2H]- 540.04993 222.6
[M]+ 519.07471 228.3
[M]- 519.07581 228.3
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.