CID 2060742

606959-22-2

Structural Information

Molecular Formula
C21H16BrN3O3S
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OCC=C
InChI
InChI=1S/C21H16BrN3O3S/c1-3-10-28-16-9-4-13(11-17(16)27-2)12-18-20(26)25-21(29-18)23-19(24-25)14-5-7-15(22)8-6-14/h3-9,11-12H,1,10H2,2H3/b18-12+
InChIKey
RFPOEDMXGYBKNL-LDADJPATSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)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

469.00958 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.01686 198.6
[M+Na]+ 491.99880 204.4
[M+NH4]+ 487.04340 201.6
[M+K]+ 507.97274 203.7
[M-H]- 468.00230 200.8
[M+Na-2H]- 489.98425 202.0
[M]+ 469.00903 199.4
[M]- 469.01013 199.4
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.