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 210.2
[M+Na]+ 492.07552 216.0
[M-H]- 468.07902 221.0
[M+NH4]+ 487.12012 219.1
[M+K]+ 508.04946 210.1
[M+H-H2O]+ 452.08356 200.4
[M+HCOO]- 514.08450 226.9
[M+CH3COO]- 528.10015 239.2
[M+Na-2H]- 490.06097 210.9
[M]+ 469.08575 217.6
[M]- 469.08685 217.6
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.