CID 9560196

478254-55-6

Structural Information

Molecular Formula
C13H8BrClN4S2
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(S3)Br)Cl
InChI
InChI=1S/C13H8BrClN4S2/c14-11-6-5-8(21-11)7-16-19-12(17-18-13(19)20)9-3-1-2-4-10(9)15/h1-7H,(H,18,20)/b16-7+
InChIKey
OYCIQQYGHSFWCY-FRKPEAEDSA-N
Compound name
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.90622 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.91350 165.8
[M+Na]+ 420.89544 171.5
[M+NH4]+ 415.94004 170.7
[M+K]+ 436.86938 169.3
[M-H]- 396.89894 169.0
[M+Na-2H]- 418.88089 171.1
[M]+ 397.90567 167.4
[M]- 397.90677 167.4
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.