CID 6373828

606957-61-3

Structural Information

Molecular Formula
C17H9BrFN3OS
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)F
InChI
InChI=1S/C17H9BrFN3OS/c18-12-5-3-11(4-6-12)15-20-17-22(21-15)16(23)14(24-17)9-10-1-7-13(19)8-2-10/h1-9H/b14-9+
InChIKey
ZAGZSAPVVSRYMZ-NTEUORMPSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.96338 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.97066 176.3
[M+Na]+ 423.95260 194.0
[M-H]- 399.95610 187.2
[M+NH4]+ 418.99720 193.7
[M+K]+ 439.92654 180.0
[M+H-H2O]+ 383.96064 175.5
[M+HCOO]- 445.96158 193.3
[M+CH3COO]- 459.97723 191.0
[M+Na-2H]- 421.93805 177.9
[M]+ 400.96283 199.5
[M]- 400.96393 199.5
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.