CID 2186530

(5e)-2-(3-methyl-1-benzofuran-2-yl)-5-[4-(methylsulfanyl)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H15N3O2S2
SMILES
CC1=C(OC2=CC=CC=C12)C3=NN4C(=O)/C(=C\C5=CC=C(C=C5)SC)/SC4=N3
InChI
InChI=1S/C21H15N3O2S2/c1-12-15-5-3-4-6-16(15)26-18(12)19-22-21-24(23-19)20(25)17(28-21)11-13-7-9-14(27-2)10-8-13/h3-11H,1-2H3/b17-11+
InChIKey
BHBJAXOTWWFVMN-GZTJUZNOSA-N
Compound name
(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-methylsulfanylphenyl)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

405.06058 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06786 192.0
[M+Na]+ 428.04980 209.2
[M+NH4]+ 423.09440 200.7
[M+K]+ 444.02374 201.9
[M-H]- 404.05330 199.0
[M+Na-2H]- 426.03525 198.7
[M]+ 405.06003 197.7
[M]- 405.06113 197.7
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.