CID 2060175

606951-13-7

Structural Information

Molecular Formula
C20H16BrN3O3S
SMILES
CCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OC
InChI
InChI=1S/C20H16BrN3O3S/c1-3-27-15-9-4-12(10-16(15)26-2)11-17-19(25)24-20(28-17)22-18(23-24)13-5-7-14(21)8-6-13/h4-11H,3H2,1-2H3/b17-11-
InChIKey
GAVPMNMWUKCAHE-BOPFTXTBSA-N
Compound name
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 195.2
[M+Na]+ 479.99880 201.2
[M+NH4]+ 475.04340 198.5
[M+K]+ 495.97274 200.7
[M-H]- 456.00230 197.6
[M+Na-2H]- 477.98425 198.9
[M]+ 457.00903 196.1
[M]- 457.01013 196.1
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.