CID 6878687

478256-96-1

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN4OS/c1-22-14-5-3-2-4-13(14)15-19-20-16(23)21(15)18-10-11-6-8-12(17)9-7-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKey
DMGRFXJSGPCHCO-VCHYOVAHSA-N
Compound name
4-[(E)-(4-bromophenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.99933 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 173.2
[M+Na]+ 410.98855 178.4
[M+NH4]+ 406.03315 176.9
[M+K]+ 426.96249 176.8
[M-H]- 386.99205 176.2
[M+Na-2H]- 408.97400 178.9
[M]+ 387.99878 174.0
[M]- 387.99988 174.0
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.