CID 393174

Nsc694628

Structural Information

Molecular Formula
C13H9N3O5S
SMILES
CC1=CC2=C(N=C1)S(=O)(=O)N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O5S/c1-8-6-11-12(14-7-8)22(20,21)15(13(11)17)9-2-4-10(5-3-9)16(18)19/h2-7H,1H3
InChIKey
QFLXXONRCKVUHA-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-nitrophenyl)-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0263 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03358 165.8
[M+Na]+ 342.01552 176.5
[M-H]- 318.01902 172.3
[M+NH4]+ 337.06012 181.9
[M+K]+ 357.98946 168.1
[M+H-H2O]+ 302.02356 163.2
[M+HCOO]- 364.02450 183.8
[M+CH3COO]- 378.04015 196.5
[M+Na-2H]- 340.00097 171.9
[M]+ 319.02575 168.5
[M]- 319.02685 168.5
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.