CID 9667814

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

Structural Information

Molecular Formula
C21H18ClN3OS
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H18ClN3OS/c22-18-7-4-8-19(13-18)24-21(27)25-23-14-16-9-11-20(12-10-16)26-15-17-5-2-1-3-6-17/h1-14H,15H2,(H2,24,25,27)/b23-14+
InChIKey
BKBXZOTYWVHJHM-OEAKJJBVSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
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 191.9
[M+Na]+ 418.07512 197.9
[M-H]- 394.07862 202.1
[M+NH4]+ 413.11972 203.8
[M+K]+ 434.04906 189.9
[M+H-H2O]+ 378.08316 182.6
[M+HCOO]- 440.08410 209.6
[M+CH3COO]- 454.09975 201.5
[M+Na-2H]- 416.06057 195.3
[M]+ 395.08535 195.0
[M]- 395.08645 195.0
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.