CID 9665768

1-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)-2-naphthyl 4-methoxybenzoate

Structural Information

Molecular Formula
C27H23N3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C27H23N3O3S/c1-18-6-5-8-21(16-18)29-27(34)30-28-17-24-23-9-4-3-7-19(23)12-15-25(24)33-26(31)20-10-13-22(32-2)14-11-20/h3-17H,1-2H3,(H2,29,30,34)/b28-17+
InChIKey
PSHSVPMZDDAOSO-OGLMXYFKSA-N
Compound name
[1-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.14603 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.15331 212.5
[M+Na]+ 492.13525 217.2
[M-H]- 468.13875 223.3
[M+NH4]+ 487.17985 221.0
[M+K]+ 508.10919 211.1
[M+H-H2O]+ 452.14329 201.3
[M+HCOO]- 514.14423 231.7
[M+CH3COO]- 528.15988 243.1
[M+Na-2H]- 490.12070 215.1
[M]+ 469.14548 216.0
[M]- 469.14658 216.0
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.