CID 168968643

Chembl5432006

Structural Information

Molecular Formula
C14H10BrClFN5O2S
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=C(C=C(C=C3)Br)F)Cl
InChI
InChI=1S/C14H10BrClFN5O2S/c15-8-1-6-12(11(17)7-8)25(23,24)22-13(18)20-14(21-22)19-10-4-2-9(16)3-5-10/h1-7H,(H3,18,19,20,21)
InChIKey
XTNYQNPNPVHXFH-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-fluorophenyl)sulfonyl-3-N-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

444.9411 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.94838 178.7
[M+Na]+ 467.93032 193.5
[M-H]- 443.93382 187.2
[M+NH4]+ 462.97492 191.0
[M+K]+ 483.90426 177.9
[M+H-H2O]+ 427.93836 176.0
[M+HCOO]- 489.93930 189.5
[M+CH3COO]- 503.95495 191.1
[M+Na-2H]- 465.91577 182.6
[M]+ 444.94055 199.8
[M]- 444.94165 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

No patent data available for this compound.