CID 9636462

2-ethoxy-4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C24H22ClN3O3S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H22ClN3O3S/c1-3-30-22-14-17(15-26-28-24(32)27-20-6-4-5-16(2)13-20)7-12-21(22)31-23(29)18-8-10-19(25)11-9-18/h4-15H,3H2,1-2H3,(H2,27,28,32)/b26-15+
InChIKey
VXFVBSKSMJXRFW-CVKSISIWSA-N
Compound name
[2-ethoxy-4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.10703 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11431 211.6
[M+Na]+ 490.09625 224.7
[M+NH4]+ 485.14085 218.2
[M+K]+ 506.07019 213.9
[M-H]- 466.09975 219.0
[M+Na-2H]- 488.08170 220.9
[M]+ 467.10648 216.3
[M]- 467.10758 216.3
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.