CID 393168

Nsc694622

Structural Information

Molecular Formula
C13H9N3O4S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(S2)N=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O4S/c1-20-10-4-2-8(3-5-10)15-13(17)11-6-9(16(18)19)7-14-12(11)21-15/h2-7H,1H3
InChIKey
VDUJLOYKPUKRLR-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-nitro-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.03137 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03865 163.4
[M+Na]+ 326.02059 174.2
[M-H]- 302.02409 170.3
[M+NH4]+ 321.06519 178.4
[M+K]+ 341.99453 165.6
[M+H-H2O]+ 286.02863 159.9
[M+HCOO]- 348.02957 183.8
[M+CH3COO]- 362.04522 194.8
[M+Na-2H]- 324.00604 169.8
[M]+ 303.03082 167.9
[M]- 303.03192 167.9
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.