CID 7575259

2-((4-chlorobenzyl)oxy)benzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C21H18ClN3OS
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=C2OCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClN3OS/c22-18-12-10-16(11-13-18)15-26-20-9-5-4-6-17(20)14-23-25-21(27)24-19-7-2-1-3-8-19/h1-14H,15H2,(H2,24,25,27)/b23-14+
InChIKey
XJKAJCOPVXYXDX-OEAKJJBVSA-N
Compound name
1-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0859 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09318 192.8
[M+Na]+ 418.07512 207.2
[M+NH4]+ 413.11972 201.5
[M+K]+ 434.04906 194.8
[M-H]- 394.07862 201.7
[M+Na-2H]- 416.06057 204.5
[M]+ 395.08535 198.2
[M]- 395.08645 198.2
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.