CID 2186581

(5e)-5-(5-bromo-2-methoxybenzylidene)-2-(3-methyl-1-benzofuran-2-yl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H14BrN3O3S
SMILES
CC1=C(OC2=CC=CC=C12)C3=NN4C(=O)/C(=C\C5=C(C=CC(=C5)Br)OC)/SC4=N3
InChI
InChI=1S/C21H14BrN3O3S/c1-11-14-5-3-4-6-16(14)28-18(11)19-23-21-25(24-19)20(26)17(29-21)10-12-9-13(22)7-8-15(12)27-2/h3-10H,1-2H3/b17-10+
InChIKey
WWGUVUUZVJVYQC-LICLKQGHSA-N
Compound name
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[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

466.99393 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.00121 196.5
[M+Na]+ 489.98315 215.4
[M-H]- 465.98665 211.5
[M+NH4]+ 485.02775 213.2
[M+K]+ 505.95709 204.6
[M+H-H2O]+ 449.99119 198.3
[M+HCOO]- 511.99213 214.7
[M+CH3COO]- 526.00778 211.5
[M+Na-2H]- 487.96860 196.3
[M]+ 466.99338 226.4
[M]- 466.99448 226.4
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.