CID 45055337

4-((4-chlorobenzyl)oxy)-3-ethoxybenzaldehyde n-cyclohexylthiosemicarbazone

Structural Information

Molecular Formula
C23H28ClN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2CCCCC2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H28ClN3O2S/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/h8-15,20H,2-7,16H2,1H3,(H2,26,27,30)/b25-15+
InChIKey
LQPKZQRNFWFWJT-MFKUBSTISA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1591 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16638 205.4
[M+Na]+ 468.14832 208.0
[M-H]- 444.15182 214.4
[M+NH4]+ 463.19292 215.2
[M+K]+ 484.12226 201.0
[M+H-H2O]+ 428.15636 195.8
[M+HCOO]- 490.15730 218.5
[M+CH3COO]- 504.17295 235.2
[M+Na-2H]- 466.13377 204.8
[M]+ 445.15855 206.9
[M]- 445.15965 206.9
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.