CID 394802

Nsc698604

Structural Information

Molecular Formula
C13H9N3O6S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(S2(=O)=O)N=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O6S/c1-22-10-4-2-8(3-5-10)15-13(17)11-6-9(16(18)19)7-14-12(11)23(15,20)21/h2-7H,1H3
InChIKey
LMNBANUOALYQQA-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-nitro-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

335.0212 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.028476 168.7
[M+Na]+ 358.010418 178.9
[M-H]- 334.013924 175.2
[M+NH4]+ 353.055023 183.9
[M+K]+ 373.984358 171.2
[M+H-H2O]+ 318.018460 166.0
[M+HCOO]- 380.019401 186.8
[M+CH3COO]- 394.035051 198.7
[M+Na-2H]- 355.995866 175.2
[M]+ 335.02065142 172.7
[M]- 335.02174858 172.7
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.