CID 168968664

Schembl25243051

Structural Information

Molecular Formula
C13H9BrCl2N6O2S
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=CC(=C(N=C3)Cl)Br)Cl
InChI
InChI=1S/C13H9BrCl2N6O2S/c14-10-5-9(6-18-11(10)16)25(23,24)22-12(17)20-13(21-22)19-8-3-1-7(15)2-4-8/h1-6H,(H3,17,19,20,21)
InChIKey
GEAWOULCNHKDBE-UHFFFAOYSA-N
Compound name
1-[(5-bromo-6-chloro-3-pyridinyl)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

461.9068 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.91408 177.2
[M+Na]+ 484.89602 192.6
[M-H]- 460.89952 185.4
[M+NH4]+ 479.94062 188.2
[M+K]+ 500.86996 177.0
[M+H-H2O]+ 444.90406 175.4
[M+HCOO]- 506.90500 183.2
[M+CH3COO]- 520.92065 189.3
[M+Na-2H]- 482.88147 181.8
[M]+ 461.90625 199.8
[M]- 461.90735 199.8
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