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 209.9
[M+Na]+ 510.00524 216.5
[M-H]- 486.00874 220.0
[M+NH4]+ 505.04984 218.4
[M+K]+ 525.97918 209.8
[M+H-H2O]+ 470.01328 201.9
[M+HCOO]- 532.01422 220.9
[M+CH3COO]- 546.02987 239.7
[M+Na-2H]- 507.99069 208.8
[M]+ 487.01547 216.6
[M]- 487.01657 216.6
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.