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]+ 336.02848 168.7
[M+Na]+ 358.01042 178.9
[M-H]- 334.01392 175.2
[M+NH4]+ 353.05502 183.9
[M+K]+ 373.98436 171.2
[M+H-H2O]+ 318.01846 166.0
[M+HCOO]- 380.01940 186.8
[M+CH3COO]- 394.03505 198.7
[M+Na-2H]- 355.99587 175.2
[M]+ 335.02065 172.7
[M]- 335.02175 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.