CID 9637609

4-br-2-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)phenyl 2-chlorobenzoate

Structural Information

Molecular Formula
C21H14BrCl2N3O2S
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC(=CC=C3)Cl)Cl
InChI
InChI=1S/C21H14BrCl2N3O2S/c22-14-8-9-19(29-20(28)17-6-1-2-7-18(17)24)13(10-14)12-25-27-21(30)26-16-5-3-4-15(23)11-16/h1-12H,(H2,26,27,30)/b25-12+
InChIKey
IFUXAHXALAWNJA-BRJLIKDPSA-N
Compound name
[4-bromo-2-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.9367 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.94398 197.1
[M+Na]+ 543.92592 202.4
[M+NH4]+ 538.97052 201.3
[M+K]+ 559.89986 197.8
[M-H]- 519.92942 202.5
[M+Na-2H]- 541.91137 203.8
[M]+ 520.93615 199.2
[M]- 520.93725 199.2
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.