CID 45054755

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

Structural Information

Molecular Formula
C21H18FN3OS
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=N/NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C21H18FN3OS/c22-18-9-11-19(12-10-18)24-21(27)25-23-14-17-7-4-8-20(13-17)26-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,24,25,27)/b23-14+
InChIKey
WMJLZPRSHBQMKV-OEAKJJBVSA-N
Compound name
1-(4-fluorophenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.11545 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12273 187.1
[M+Na]+ 402.10467 192.4
[M-H]- 378.10817 196.0
[M+NH4]+ 397.14927 198.6
[M+K]+ 418.07861 185.3
[M+H-H2O]+ 362.11271 175.9
[M+HCOO]- 424.11365 208.3
[M+CH3COO]- 438.12930 224.1
[M+Na-2H]- 400.09012 190.5
[M]+ 379.11490 186.8
[M]- 379.11600 186.8
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.