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 194.6
[M+Na]+ 427.04714 207.2
[M-H]- 403.05064 207.0
[M+NH4]+ 422.09174 207.6
[M+K]+ 443.02108 198.4
[M+H-H2O]+ 387.05518 192.4
[M+HCOO]- 449.05612 214.8
[M+CH3COO]- 463.07177 213.6
[M+Na-2H]- 425.03259 196.8
[M]+ 404.05737 202.1
[M]- 404.05847 202.1
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.