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 195.3
[M+Na]+ 428.04980 212.8
[M-H]- 404.05330 207.7
[M+NH4]+ 423.09440 211.2
[M+K]+ 444.02374 206.5
[M+H-H2O]+ 388.05784 191.4
[M+HCOO]- 450.05878 210.8
[M+CH3COO]- 464.07443 208.5
[M+Na-2H]- 426.03525 192.4
[M]+ 405.06003 207.5
[M]- 405.06113 207.5
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.