CID 394797

Nsc698599

Structural Information

Molecular Formula
C13H9N3O3S
SMILES
CC1=CC2=C(N=C1)SN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O3S/c1-8-6-11-12(14-7-8)20-15(13(11)17)9-2-4-10(5-3-9)16(18)19/h2-7H,1H3
InChIKey
AXKZWVZGLCQMJV-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-nitrophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.03647 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04375 160.1
[M+Na]+ 310.02569 171.3
[M-H]- 286.02919 167.0
[M+NH4]+ 305.07029 175.9
[M+K]+ 325.99963 162.1
[M+H-H2O]+ 270.03373 156.8
[M+HCOO]- 332.03467 180.4
[M+CH3COO]- 346.05032 192.7
[M+Na-2H]- 308.01114 166.3
[M]+ 287.03592 163.4
[M]- 287.03702 163.4
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.