CID 9621476

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

Structural Information

Molecular Formula
C23H20ClN3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C23H20ClN3O3S/c1-15-6-5-7-17(12-15)26-23(31)27-25-14-16-10-11-20(21(13-16)29-2)30-22(28)18-8-3-4-9-19(18)24/h3-14H,1-2H3,(H2,26,27,31)/b25-14+
InChIKey
YFCRSZHZPRSIBT-AFUMVMLFSA-N
Compound name
[2-methoxy-4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0914 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.09868 207.3
[M+Na]+ 476.08062 220.6
[M+NH4]+ 471.12522 214.1
[M+K]+ 492.05456 210.0
[M-H]- 452.08412 214.8
[M+Na-2H]- 474.06607 216.8
[M]+ 453.09085 212.0
[M]- 453.09195 212.0
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.