CID 2060178

606956-89-2

Structural Information

Molecular Formula
C17H8BrCl2N3OS
SMILES
C1=CC(=C(C(=C1)Cl)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)Cl
InChI
InChI=1S/C17H8BrCl2N3OS/c18-10-6-4-9(5-7-10)15-21-17-23(22-15)16(24)14(25-17)8-11-12(19)2-1-3-13(11)20/h1-8H/b14-8-
InChIKey
UHFJADBMTLCXQZ-ZSOIEALJSA-N
Compound name
(5Z)-2-(4-bromophenyl)-5-[(2,6-dichlorophenyl)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

450.89484 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.90212 184.3
[M+Na]+ 473.88406 203.7
[M-H]- 449.88756 195.8
[M+NH4]+ 468.92866 201.3
[M+K]+ 489.85800 188.4
[M+H-H2O]+ 433.89210 184.6
[M+HCOO]- 495.89304 192.6
[M+CH3COO]- 509.90869 198.6
[M+Na-2H]- 471.86951 184.9
[M]+ 450.89429 211.1
[M]- 450.89539 211.1
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.