CID 6879109

478255-37-7

Structural Information

Molecular Formula
C16H12BrClN4OS
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)Br
InChI
InChI=1S/C16H12BrClN4OS/c1-23-14-6-5-10(7-13(14)17)9-19-22-15(20-21-16(22)24)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,21,24)/b19-9+
InChIKey
ZKXUELBSNFBGMG-DJKKODMXSA-N
Compound name
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.96036 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.96764 180.9
[M+Na]+ 444.94958 187.2
[M+NH4]+ 439.99418 184.8
[M+K]+ 460.92352 184.7
[M-H]- 420.95308 184.0
[M+Na-2H]- 442.93503 186.3
[M]+ 421.95981 182.2
[M]- 421.96091 182.2
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.