CID 2285201

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

Structural Information

Molecular Formula
C20H16BrN3O2S
SMILES
CC(C)OC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)Br)/SC3=N2
InChI
InChI=1S/C20H16BrN3O2S/c1-12(2)26-16-8-6-14(7-9-16)18-22-20-24(23-18)19(25)17(27-20)11-13-4-3-5-15(21)10-13/h3-12H,1-2H3/b17-11+
InChIKey
UVFVKMOMHPOSNK-GZTJUZNOSA-N
Compound name
(5E)-5-[(3-bromophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[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

441.01465 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.021926 188.7
[M+Na]+ 464.003868 204.3
[M-H]- 440.007374 200.5
[M+NH4]+ 459.048473 204.3
[M+K]+ 479.977808 191.3
[M+H-H2O]+ 424.011910 188.3
[M+HCOO]- 486.012851 204.8
[M+CH3COO]- 500.028501 202.3
[M+Na-2H]- 461.989316 188.9
[M]+ 441.01410142 214.3
[M]- 441.01519858 214.3
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.