CID 9639127

4-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C21H15Cl2N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H15Cl2N3O2S/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/h1-13H,(H2,25,26,29)/b24-13+
InChIKey
BREZPRYZWDMUSI-ZMOGYAJESA-N
Compound name
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0262 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03348 201.1
[M+Na]+ 466.01542 208.0
[M-H]- 442.01892 211.3
[M+NH4]+ 461.06002 211.7
[M+K]+ 481.98936 200.0
[M+H-H2O]+ 426.02346 193.0
[M+HCOO]- 488.02440 213.3
[M+CH3COO]- 502.04005 231.5
[M+Na-2H]- 464.00087 202.3
[M]+ 443.02565 206.4
[M]- 443.02675 206.4
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.