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

2
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

literature stripe

Patent stripe

patents stripe