CID 45054780

2-(2-(aminocarbothioyl)carbohydrazonoyl)5-((4-cl-benzoyl)oxy)ph 4-chlorobenzoate

Structural Information

Molecular Formula
C22H15Cl2N3O4S
SMILES
C1=CC(=CC=C1C(=O)OC2=CC(=C(C=C2)/C=N/NC(=S)N)OC(=O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H15Cl2N3O4S/c23-16-6-1-13(2-7-16)20(28)30-18-10-5-15(12-26-27-22(25)32)19(11-18)31-21(29)14-3-8-17(24)9-4-14/h1-12H,(H3,25,27,32)/b26-12+
InChIKey
DDUWPFILJSQKCA-RPPGKUMJSA-N
Compound name
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.01602 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.02330 210.4
[M+Na]+ 510.00524 223.3
[M+NH4]+ 505.04984 216.3
[M+K]+ 525.97918 213.7
[M-H]- 486.00874 216.6
[M+Na-2H]- 507.99069 218.7
[M]+ 487.01547 214.8
[M]- 487.01657 214.8
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.