CID 2060741

(5e)-2-(4-bromophenyl)-5-(3,4,5-trimethoxybenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C20H16BrN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C20H16BrN3O4S/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)24-20(29-16)22-18(23-24)12-4-6-13(21)7-5-12/h4-10H,1-3H3/b16-10+
InChIKey
BBCYDZFKDKMWEX-MHWRWJLKSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(3,4,5-trimethoxyphenyl)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

473.0045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.01178 193.8
[M+Na]+ 495.99372 210.2
[M-H]- 471.99722 206.0
[M+NH4]+ 491.03832 208.3
[M+K]+ 511.96766 198.1
[M+H-H2O]+ 456.00176 193.2
[M+HCOO]- 518.00270 210.9
[M+CH3COO]- 532.01835 207.6
[M+Na-2H]- 493.97917 194.0
[M]+ 473.00395 222.9
[M]- 473.00505 222.9
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.