CID 1981792

617694-40-3

Structural Information

Molecular Formula
C22H20BrN3O3S
SMILES
CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OCC
InChI
InChI=1S/C22H20BrN3O3S/c1-3-11-29-17-10-5-14(12-18(17)28-4-2)13-19-21(27)26-22(30-19)24-20(25-26)15-6-8-16(23)9-7-15/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKey
MKSJVOLJENDBFZ-UYRXBGFRSA-N
Compound name
(5Z)-2-(4-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)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

485.0409 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.04818 203.9
[M+Na]+ 508.03012 209.5
[M+NH4]+ 503.07472 206.9
[M+K]+ 524.00406 208.5
[M-H]- 484.03362 206.3
[M+Na-2H]- 506.01557 207.1
[M]+ 485.04035 204.7
[M]- 485.04145 204.7
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.