CID 2190039

606953-64-4

Structural Information

Molecular Formula
C19H14BrN3O2S
SMILES
CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=C(C=CC(=C4)Br)OC)/SC3=N2
InChI
InChI=1S/C19H14BrN3O2S/c1-11-3-5-12(6-4-11)17-21-19-23(22-17)18(24)16(26-19)10-13-9-14(20)7-8-15(13)25-2/h3-10H,1-2H3/b16-10+
InChIKey
BMHYLALRDDWFJP-MHWRWJLKSA-N
Compound name
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[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

426.99902 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.00630 187.1
[M+Na]+ 449.98824 193.8
[M+NH4]+ 445.03284 191.2
[M+K]+ 465.96218 193.1
[M-H]- 425.99174 190.0
[M+Na-2H]- 447.97369 191.5
[M]+ 426.99847 188.3
[M]- 426.99957 188.3
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.