CID 6878540

478255-45-7

Structural Information

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

397.90622 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.91350 161.5
[M+Na]+ 420.89544 180.1
[M-H]- 396.89894 172.7
[M+NH4]+ 415.94004 179.4
[M+K]+ 436.86938 164.0
[M+H-H2O]+ 380.90348 162.3
[M+HCOO]- 442.90442 172.4
[M+CH3COO]- 456.92007 176.7
[M+Na-2H]- 418.88089 163.2
[M]+ 397.90567 185.5
[M]- 397.90677 185.5
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.