CID 9637023

2-(allyloxy)-5-bromobenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H15BrClN3OS
SMILES
C=CCOC1=C(C=C(C=C1)Br)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H15BrClN3OS/c1-2-8-23-16-7-6-13(18)9-12(16)11-20-22-17(24)21-15-5-3-4-14(19)10-15/h2-7,9-11H,1,8H2,(H2,21,22,24)/b20-11+
InChIKey
KARSSKVNPRLMHC-RGVLZGJSSA-N
Compound name
1-[(E)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.98077 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.98805 179.3
[M+Na]+ 445.96999 189.7
[M-H]- 421.97349 189.2
[M+NH4]+ 441.01459 194.6
[M+K]+ 461.94393 173.3
[M+H-H2O]+ 405.97803 176.8
[M+HCOO]- 467.97897 194.6
[M+CH3COO]- 481.99462 225.0
[M+Na-2H]- 443.95544 183.0
[M]+ 422.98022 201.2
[M]- 422.98132 201.2
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.