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]+ 426.12708 199.0
[M+Na]+ 448.10902 203.5
[M-H]- 424.11252 209.6
[M+NH4]+ 443.15362 209.0
[M+K]+ 464.08296 196.7
[M+H-H2O]+ 408.11706 188.3
[M+HCOO]- 470.11800 218.9
[M+CH3COO]- 484.13365 207.5
[M+Na-2H]- 446.09447 203.9
[M]+ 425.11925 199.8
[M]- 425.12035 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.