CID 9639599

3-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C22H19N3O3S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)/C=N/NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C22H19N3O3S/c1-27-19-12-10-17(11-13-19)21(26)28-20-9-5-6-16(14-20)15-23-25-22(29)24-18-7-3-2-4-8-18/h2-15H,1H3,(H2,24,25,29)/b23-15+
InChIKey
XCPZJRVCCTVSRV-HZHRSRAPSA-N
Compound name
[3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.11472 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12200 195.8
[M+Na]+ 428.10394 200.0
[M-H]- 404.10744 206.1
[M+NH4]+ 423.14854 205.9
[M+K]+ 444.07788 194.7
[M+H-H2O]+ 388.11198 185.1
[M+HCOO]- 450.11292 217.2
[M+CH3COO]- 464.12857 228.2
[M+Na-2H]- 426.08939 198.5
[M]+ 405.11417 198.1
[M]- 405.11527 198.1
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.