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 200.2
[M+Na]+ 446.07002 206.3
[M-H]- 422.07352 210.8
[M+NH4]+ 441.11462 210.9
[M+K]+ 462.04396 198.9
[M+H-H2O]+ 406.07806 190.8
[M+HCOO]- 468.07900 216.9
[M+CH3COO]- 482.09465 230.7
[M+Na-2H]- 444.05547 201.5
[M]+ 423.08025 204.1
[M]- 423.08135 204.1
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.