CID 9688414

4-(2-(anilinocarbothioyl)carbohydrazonoyl)phenyl 1-naphthoate

Structural Information

Molecular Formula
C25H19N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H19N3O2S/c29-24(23-12-6-8-19-7-4-5-11-22(19)23)30-21-15-13-18(14-16-21)17-26-28-25(31)27-20-9-2-1-3-10-20/h1-17H,(H2,27,28,31)/b26-17+
InChIKey
KTXMQIHTBDFOMA-YZSQISJMSA-N
Compound name
[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] naphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1198 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.127076 199.0
[M+Na]+ 448.109018 203.5
[M-H]- 424.112524 209.6
[M+NH4]+ 443.153623 209.0
[M+K]+ 464.082958 196.7
[M+H-H2O]+ 408.117060 188.3
[M+HCOO]- 470.118001 218.9
[M+CH3COO]- 484.133651 207.5
[M+Na-2H]- 446.094466 203.9
[M]+ 425.11925142 199.8
[M]- 425.12034858 199.8
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.