CID 2139153

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

Structural Information

Molecular Formula
C20H16BrN3O3S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=C(C=CC(=C4)Br)OC)/SC3=N2
InChI
InChI=1S/C20H16BrN3O3S/c1-3-27-15-7-4-12(5-8-15)18-22-20-24(23-18)19(25)17(28-20)11-13-10-14(21)6-9-16(13)26-2/h4-11H,3H2,1-2H3/b17-11+
InChIKey
IPIDUNDWWUMCTE-GZTJUZNOSA-N
Compound name
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[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

457.00958 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.01686 191.3
[M+Na]+ 479.99880 207.5
[M-H]- 456.00230 203.2
[M+NH4]+ 475.04340 206.4
[M+K]+ 495.97274 194.7
[M+H-H2O]+ 440.00684 190.7
[M+HCOO]- 502.00778 208.4
[M+CH3COO]- 516.02343 205.0
[M+Na-2H]- 477.98425 191.8
[M]+ 457.00903 218.9
[M]- 457.01013 218.9
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.