CID 9682552

4-[(4-chlorobenzyl)oxy]-3-ethoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C24H24ClN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=CC(=C2)C)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H24ClN3O2S/c1-3-29-23-14-19(9-12-22(23)30-16-18-7-10-20(25)11-8-18)15-26-28-24(31)27-21-6-4-5-17(2)13-21/h4-15H,3,16H2,1-2H3,(H2,27,28,31)/b26-15+
InChIKey
KXVXTDPAKYOFCV-CVKSISIWSA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.12778 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13506 209.2
[M+Na]+ 476.11700 215.2
[M-H]- 452.12050 219.6
[M+NH4]+ 471.16160 219.1
[M+K]+ 492.09094 207.4
[M+H-H2O]+ 436.12504 199.2
[M+HCOO]- 498.12598 226.0
[M+CH3COO]- 512.14163 238.2
[M+Na-2H]- 474.10245 209.8
[M]+ 453.12723 215.4
[M]- 453.12833 215.4
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.