CID 9634698

4-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C23H20ClN3O4S
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl)OC
InChI
InChI=1S/C23H20ClN3O4S/c1-29-20-11-8-16(12-21(20)30-2)22(28)31-19-9-6-15(7-10-19)14-25-27-23(32)26-18-5-3-4-17(24)13-18/h3-14H,1-2H3,(H2,26,27,32)/b25-14+
InChIKey
QRCIKRIWUGESCE-AFUMVMLFSA-N
Compound name
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0863 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.09358 209.9
[M+Na]+ 492.07552 222.7
[M+NH4]+ 487.12012 216.1
[M+K]+ 508.04946 212.7
[M-H]- 468.07902 216.9
[M+Na-2H]- 490.06097 219.0
[M]+ 469.08575 214.3
[M]- 469.08685 214.3
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.