CID 1887309

463367-08-0

Structural Information

Molecular Formula
C19H12BrN3O2S
SMILES
C1=CC=C(C=C1)CC2=NN3C(=O)/C(=C/C4=CC(=CC=C4)Br)/SC3=NC2=O
InChI
InChI=1S/C19H12BrN3O2S/c20-14-8-4-7-13(9-14)11-16-18(25)23-19(26-16)21-17(24)15(22-23)10-12-5-2-1-3-6-12/h1-9,11H,10H2/b16-11-
InChIKey
XHJOSNDJMFVZSO-WJDWOHSUSA-N
Compound name
(2Z)-6-benzyl-2-[(3-bromophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.98337 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.99065 181.0
[M+Na]+ 447.97259 197.3
[M-H]- 423.97609 192.1
[M+NH4]+ 443.01719 195.2
[M+K]+ 463.94653 182.7
[M+H-H2O]+ 407.98063 179.6
[M+HCOO]- 469.98157 197.4
[M+CH3COO]- 483.99722 194.8
[M+Na-2H]- 445.95804 185.4
[M]+ 424.98282 205.0
[M]- 424.98392 205.0
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

No patent data available for this compound.