CID 9620572

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

Structural Information

Molecular Formula
C21H17ClFN3OS
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C21H17ClFN3OS/c22-17-5-1-16(2-6-17)14-27-20-11-3-15(4-12-20)13-24-26-21(28)25-19-9-7-18(23)8-10-19/h1-13H,14H2,(H2,25,26,28)/b24-13+
InChIKey
CQGHQQSBECAGBS-ZMOGYAJESA-N
Compound name
1-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07648 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08376 194.7
[M+Na]+ 436.06570 201.6
[M-H]- 412.06920 203.9
[M+NH4]+ 431.11030 206.0
[M+K]+ 452.03964 193.1
[M+H-H2O]+ 396.07374 184.5
[M+HCOO]- 458.07468 211.4
[M+CH3COO]- 472.09033 228.7
[M+Na-2H]- 434.05115 196.9
[M]+ 413.07593 197.4
[M]- 413.07703 197.4
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.