CID 45054880

2-methoxy-4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C24H23N3O3S
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC=CC(=C3)C)OC
InChI
InChI=1S/C24H23N3O3S/c1-16-7-10-19(11-8-16)23(28)30-21-12-9-18(14-22(21)29-3)15-25-27-24(31)26-20-6-4-5-17(2)13-20/h4-15H,1-3H3,(H2,26,27,31)/b25-15+
InChIKey
WZCAEDQVOKKKOX-MFKUBSTISA-N
Compound name
[2-methoxy-4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.14603 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.15331 205.6
[M+Na]+ 456.13525 210.5
[M-H]- 432.13875 216.1
[M+NH4]+ 451.17985 215.0
[M+K]+ 472.10919 205.0
[M+H-H2O]+ 416.14329 194.7
[M+HCOO]- 478.14423 226.1
[M+CH3COO]- 492.15988 236.6
[M+Na-2H]- 454.12070 205.8
[M]+ 433.14548 209.3
[M]- 433.14658 209.3
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.