CID 9662721

5-bromo-2-methoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H13BrClN3OS
SMILES
COC1=C(C=C(C=C1)Br)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C15H13BrClN3OS/c1-21-14-6-5-11(16)7-10(14)9-18-20-15(22)19-13-4-2-3-12(17)8-13/h2-9H,1H3,(H2,19,20,22)/b18-9+
InChIKey
WKFWZKUPSHXFHC-GIJQJNRQSA-N
Compound name
1-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.96512 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.97240 169.5
[M+Na]+ 419.95434 173.1
[M+NH4]+ 414.99894 174.3
[M+K]+ 435.92828 169.8
[M-H]- 395.95784 173.7
[M+Na-2H]- 417.93979 175.2
[M]+ 396.96457 170.6
[M]- 396.96567 170.6
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.