CID 9631176

4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C24H23N3O4S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C24H23N3O4S/c1-16-5-4-6-19(13-16)26-24(32)27-25-15-17-7-10-20(11-8-17)31-23(28)18-9-12-21(29-2)22(14-18)30-3/h4-15H,1-3H3,(H2,26,27,32)/b25-15+
InChIKey
IQVXBDYCWOSOER-MFKUBSTISA-N
Compound name
[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.14093 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14821 207.5
[M+Na]+ 472.13015 219.3
[M+NH4]+ 467.17475 213.3
[M+K]+ 488.10409 210.0
[M-H]- 448.13365 214.5
[M+Na-2H]- 470.11560 216.4
[M]+ 449.14038 211.4
[M]- 449.14148 211.4
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.