CID 2187915

606955-38-8

Structural Information

Molecular Formula
C27H19N3O3S
SMILES
CC1=C(OC2=CC=CC=C12)C3=NN4C(=O)/C(=C\C5=CC=C(C=C5)OCC6=CC=CC=C6)/SC4=N3
InChI
InChI=1S/C27H19N3O3S/c1-17-21-9-5-6-10-22(21)33-24(17)25-28-27-30(29-25)26(31)23(34-27)15-18-11-13-20(14-12-18)32-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3/b23-15+
InChIKey
TXRKCDZIRUVMIL-HZHRSRAPSA-N
Compound name
(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-phenylmethoxyphenyl)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

465.11472 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.12200 208.3
[M+Na]+ 488.10394 227.2
[M+NH4]+ 483.14854 216.3
[M+K]+ 504.07788 221.0
[M-H]- 464.10744 217.4
[M+Na-2H]- 486.08939 217.9
[M]+ 465.11417 214.4
[M]- 465.11527 214.4
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.