CID 394800

Nsc698602

Structural Information

Molecular Formula
C18H11N3O6S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(S3(=O)=O)N=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H11N3O6S/c22-18-16-10-13(21(23)24)11-19-17(16)28(25,26)20(18)12-6-8-15(9-7-12)27-14-4-2-1-3-5-14/h1-11H
InChIKey
LCAXHNPQAJQOMI-UHFFFAOYSA-N
Compound name
5-nitro-1,1-dioxo-2-(4-phenoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.03687 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04415 187.6
[M+Na]+ 420.02609 196.6
[M-H]- 396.02959 196.9
[M+NH4]+ 415.07069 199.5
[M+K]+ 436.00003 187.7
[M+H-H2O]+ 380.03413 182.7
[M+HCOO]- 442.03507 205.3
[M+CH3COO]- 456.05072 209.9
[M+Na-2H]- 418.01154 193.8
[M]+ 397.03632 190.5
[M]- 397.03742 190.5
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.