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]+ 446.166376 205.4
[M+Na]+ 468.148318 208.0
[M-H]- 444.151824 214.4
[M+NH4]+ 463.192923 215.2
[M+K]+ 484.122258 201.0
[M+H-H2O]+ 428.156360 195.8
[M+HCOO]- 490.157301 218.5
[M+CH3COO]- 504.172951 235.2
[M+Na-2H]- 466.133766 204.8
[M]+ 445.15855142 206.9
[M]- 445.15964858 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.