CID 9638103

2-(2-(aminocarbothioyl)carbohydrazonoyl)-4-bromophenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C15H11BrClN3O2S
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)N)Cl
InChI
InChI=1S/C15H11BrClN3O2S/c16-11-3-6-13(10(7-11)8-19-20-15(18)23)22-14(21)9-1-4-12(17)5-2-9/h1-8H,(H3,18,20,23)/b19-8+
InChIKey
ZOSTVSFBGHLYKK-UFWORHAWSA-N
Compound name
[4-bromo-2-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.9444 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.95168 174.2
[M+Na]+ 433.93362 184.7
[M-H]- 409.93712 184.0
[M+NH4]+ 428.97822 189.5
[M+K]+ 449.90756 169.6
[M+H-H2O]+ 393.94166 172.0
[M+HCOO]- 455.94260 188.8
[M+CH3COO]- 469.95825 221.8
[M+Na-2H]- 431.91907 177.0
[M]+ 410.94385 195.3
[M]- 410.94495 195.3
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.