CID 9665804

4-[(4-chlorobenzyl)oxy]-3-ethoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C23H22ClN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC=CC=C2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H22ClN3O2S/c1-2-28-22-14-18(15-25-27-23(30)26-20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(24)12-9-17/h3-15H,2,16H2,1H3,(H2,26,27,30)/b25-15+
InChIKey
WKFPXJIIGDJQJX-MFKUBSTISA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.11212 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11940 204.1
[M+Na]+ 462.10134 209.7
[M-H]- 438.10484 214.3
[M+NH4]+ 457.14594 214.3
[M+K]+ 478.07528 202.1
[M+H-H2O]+ 422.10938 194.2
[M+HCOO]- 484.11032 221.3
[M+CH3COO]- 498.12597 234.0
[M+Na-2H]- 460.08679 206.0
[M]+ 439.11157 209.6
[M]- 439.11267 209.6
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.