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 208.5
[M+Na]+ 472.13015 213.0
[M-H]- 448.13365 219.0
[M+NH4]+ 467.17475 217.0
[M+K]+ 488.10409 208.3
[M+H-H2O]+ 432.13819 197.3
[M+HCOO]- 494.13913 229.1
[M+CH3COO]- 508.15478 238.8
[M+Na-2H]- 470.11560 209.0
[M]+ 449.14038 213.5
[M]- 449.14148 213.5
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.