CID 2190225

606958-39-8

Structural Information

Molecular Formula
C20H12N4O4S
SMILES
CC1=C(OC2=CC=CC=C12)C3=NN4C(=O)/C(=C/C5=CC=CC=C5[N+](=O)[O-])/SC4=N3
InChI
InChI=1S/C20H12N4O4S/c1-11-13-7-3-5-9-15(13)28-17(11)18-21-20-23(22-18)19(25)16(29-20)10-12-6-2-4-8-14(12)24(26)27/h2-10H,1H3/b16-10-
InChIKey
KSXVKVXVAVGQSG-YBEGLDIGSA-N
Compound name
(5Z)-2-(3-methyl-1-benzofuran-2-yl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.05792 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06520 188.5
[M+Na]+ 427.04714 205.4
[M+NH4]+ 422.09174 195.7
[M+K]+ 443.02108 204.3
[M-H]- 403.05064 195.7
[M+Na-2H]- 425.03259 195.4
[M]+ 404.05737 193.4
[M]- 404.05847 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.