CID 393166

Nsc694620

Structural Information

Molecular Formula
C18H11N3O4S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(S3)N=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H11N3O4S/c22-18-16-10-13(21(23)24)11-19-17(16)26-20(18)12-6-8-15(9-7-12)25-14-4-2-1-3-5-14/h1-11H
InChIKey
TZRHOHNOIZWCNF-UHFFFAOYSA-N
Compound name
5-nitro-2-(4-phenoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.04703 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05431 181.3
[M+Na]+ 388.03625 190.8
[M-H]- 364.03975 190.9
[M+NH4]+ 383.08085 192.9
[M+K]+ 404.01019 180.8
[M+H-H2O]+ 348.04429 176.0
[M+HCOO]- 410.04523 201.2
[M+CH3COO]- 424.06088 206.0
[M+Na-2H]- 386.02170 187.5
[M]+ 365.04648 184.7
[M]- 365.04758 184.7
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.