CID 9633802

1-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)-2-naphthyl 2,4-dichlorobenzoate

Structural Information

Molecular Formula
C26H19Cl2N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H19Cl2N3O2S/c1-16-5-4-7-19(13-16)30-26(34)31-29-15-22-20-8-3-2-6-17(20)9-12-24(22)33-25(32)21-11-10-18(27)14-23(21)28/h2-15H,1H3,(H2,30,31,34)/b29-15+
InChIKey
ONWZNSQGPBDEDQ-WKULSOCRSA-N
Compound name
[1-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.0575 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.06478 217.7
[M+Na]+ 530.04672 225.2
[M-H]- 506.05022 228.3
[M+NH4]+ 525.09132 226.9
[M+K]+ 546.02066 216.8
[M+H-H2O]+ 490.05476 209.0
[M+HCOO]- 552.05570 227.9
[M+CH3COO]- 566.07135 225.6
[M+Na-2H]- 528.03217 218.8
[M]+ 507.05695 224.6
[M]- 507.05805 224.6
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.