CID 9639102

4-((4-chlorobenzyl)oxy)benzaldehyde n-(4-methoxyphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H20ClN3O2S
SMILES
COC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClN3O2S/c1-27-20-12-8-19(9-13-20)25-22(29)26-24-14-16-4-10-21(11-5-16)28-15-17-2-6-18(23)7-3-17/h2-14H,15H2,1H3,(H2,25,26,29)/b24-14+
InChIKey
XMDZHFHECJKLGJ-ZVHZXABRSA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.09647 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10375 199.9
[M+Na]+ 448.08569 206.0
[M-H]- 424.08919 210.3
[M+NH4]+ 443.13029 210.7
[M+K]+ 464.05963 198.6
[M+H-H2O]+ 408.09373 190.3
[M+HCOO]- 470.09467 217.5
[M+CH3COO]- 484.11032 231.1
[M+Na-2H]- 446.07114 202.3
[M]+ 425.09592 205.1
[M]- 425.09702 205.1
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.