CID 9637424

2-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-chlorobenzoate

Structural Information

Molecular Formula
C22H18ClN3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CC=C2OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H18ClN3O2S/c1-15-5-4-7-19(13-15)25-22(29)26-24-14-17-6-2-3-8-20(17)28-21(27)16-9-11-18(23)12-10-16/h2-14H,1H3,(H2,25,26,29)/b24-14+
InChIKey
ZMEULHRBOWKTGX-ZVHZXABRSA-N
Compound name
[2-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0808 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08808 199.6
[M+Na]+ 446.07002 213.3
[M+NH4]+ 441.11462 207.2
[M+K]+ 462.04396 202.2
[M-H]- 422.07352 207.6
[M+Na-2H]- 444.05547 210.0
[M]+ 423.08025 204.5
[M]- 423.08135 204.5
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.