CID 9687680

3-(benzyloxy)benzaldehyde n-(4-methoxyphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
COC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C22H21N3O2S/c1-26-20-12-10-19(11-13-20)24-22(28)25-23-15-18-8-5-9-21(14-18)27-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H2,24,25,28)/b23-15+
InChIKey
PBSUIHZPJWCUKR-HZHRSRAPSA-N
Compound name
1-(4-methoxyphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.13544 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 192.9
[M+Na]+ 414.12466 205.8
[M+NH4]+ 409.16926 200.7
[M+K]+ 430.09860 194.7
[M-H]- 390.12816 201.3
[M+Na-2H]- 412.11011 204.0
[M]+ 391.13489 197.6
[M]- 391.13599 197.6
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.