CID 9630893

4-bromo-2-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C21H15BrClN3O2S
SMILES
C1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H15BrClN3O2S/c22-16-9-10-19(28-20(27)14-5-2-1-3-6-14)15(11-16)13-24-26-21(29)25-18-8-4-7-17(23)12-18/h1-13H,(H2,25,26,29)/b24-13+
InChIKey
HRVSQZJAAFXALA-ZMOGYAJESA-N
Compound name
[4-bromo-2-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.97568 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.98296 194.6
[M+Na]+ 509.96490 203.7
[M-H]- 485.96840 207.1
[M+NH4]+ 505.00950 206.8
[M+K]+ 525.93884 188.4
[M+H-H2O]+ 469.97294 191.4
[M+HCOO]- 531.97388 209.3
[M+CH3COO]- 545.98953 234.3
[M+Na-2H]- 507.95035 198.2
[M]+ 486.97513 216.3
[M]- 486.97623 216.3
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.