CID 9620495

4-(2-((cyclohexylamino)carbothioyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C21H21Cl2N3O2S
SMILES
C1CCC(CC1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl2N3O2S/c22-15-8-11-18(19(23)12-15)20(27)28-17-9-6-14(7-10-17)13-24-26-21(29)25-16-4-2-1-3-5-16/h6-13,16H,1-5H2,(H2,25,26,29)/b24-13+
InChIKey
JAHNGWXJORZSIC-ZMOGYAJESA-N
Compound name
[4-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.07315 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08043 203.0
[M+Na]+ 472.06237 206.8
[M-H]- 448.06587 211.9
[M+NH4]+ 467.10697 213.1
[M+K]+ 488.03631 199.5
[M+H-H2O]+ 432.07041 195.1
[M+HCOO]- 494.07135 211.1
[M+CH3COO]- 508.08700 232.6
[M+Na-2H]- 470.04782 201.6
[M]+ 449.07260 204.2
[M]- 449.07370 204.2
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.