CID 9617868

4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C23H21N3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H21N3O3S/c1-16-4-3-5-19(14-16)25-23(30)26-24-15-17-6-10-21(11-7-17)29-22(27)18-8-12-20(28-2)13-9-18/h3-15H,1-2H3,(H2,25,26,30)/b24-15+
InChIKey
WBWARFZFWUGGAU-BUVRLJJBSA-N
Compound name
[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.13037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13765 199.8
[M+Na]+ 442.11959 211.9
[M+NH4]+ 437.16419 206.3
[M+K]+ 458.09353 202.1
[M-H]- 418.12309 207.2
[M+Na-2H]- 440.10504 209.6
[M]+ 419.12982 203.9
[M]- 419.13092 203.9
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.