CID 9639088

4-br-2-(2-((4-methoxyanilino)carbothioyl)carbohydrazonoyl)ph 4-chlorobenzoate

Structural Information

Molecular Formula
C22H17BrClN3O3S
SMILES
COC1=CC=C(C=C1)NC(=S)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H17BrClN3O3S/c1-29-19-9-7-18(8-10-19)26-22(31)27-25-13-15-12-16(23)4-11-20(15)30-21(28)14-2-5-17(24)6-3-14/h2-13H,1H3,(H2,26,27,31)/b25-13+
InChIKey
GUZLCWONZHQUKI-DHRITJCHSA-N
Compound name
[4-bromo-2-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.98627 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.99355 196.8
[M+Na]+ 539.97549 200.8
[M+NH4]+ 535.02009 200.3
[M+K]+ 555.94943 197.4
[M-H]- 515.97899 202.0
[M+Na-2H]- 537.96094 203.2
[M]+ 516.98572 198.3
[M]- 516.98682 198.3
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.