CID 168968611

Schembl25293162

Structural Information

Molecular Formula
C12H9BrClN5O2S2
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=CC=C(S3)Br)Cl
InChI
InChI=1S/C12H9BrClN5O2S2/c13-9-5-6-10(22-9)23(20,21)19-11(15)17-12(18-19)16-8-3-1-7(14)2-4-8/h1-6H,(H3,15,16,17,18)
InChIKey
BXFJZMADBWDZND-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)sulfonyl-3-N-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.90695 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.91423 168.9
[M+Na]+ 455.89617 185.8
[M-H]- 431.89967 179.7
[M+NH4]+ 450.94077 184.4
[M+K]+ 471.87011 170.7
[M+H-H2O]+ 415.90421 169.2
[M+HCOO]- 477.90515 179.2
[M+CH3COO]- 491.92080 183.0
[M+Na-2H]- 453.88162 172.7
[M]+ 432.90640 192.8
[M]- 432.90750 192.8
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

patents stripe