CID 9649192

2-ethoxy-4-(2-(oxo(3-toluidino)ac)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C25H21Cl2N3O5
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=CC=CC(=C2)C)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C25H21Cl2N3O5/c1-3-34-22-12-16(7-10-21(22)35-25(33)19-9-8-17(26)13-20(19)27)14-28-30-24(32)23(31)29-18-6-4-5-15(2)11-18/h4-14H,3H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKey
HKWFRQZLBBMMNF-CCVNUDIWSA-N
Compound name
[2-ethoxy-4-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0858 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.09308 220.2
[M+Na]+ 536.07502 226.5
[M-H]- 512.07852 230.7
[M+NH4]+ 531.11962 227.6
[M+K]+ 552.04896 221.5
[M+H-H2O]+ 496.08306 210.9
[M+HCOO]- 558.08400 236.0
[M+CH3COO]- 572.09965 248.3
[M+Na-2H]- 534.06047 219.0
[M]+ 513.08525 228.6
[M]- 513.08635 228.6
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

No patent data available for this compound.