CID 395671

Nsc700453

Structural Information

Molecular Formula
C13H10N2O4S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=C(S2(=O)=O)N=CC=C3
InChI
InChI=1S/C13H10N2O4S/c1-19-10-6-4-9(5-7-10)15-13(16)11-3-2-8-14-12(11)20(15,17)18/h2-8H,1H3
InChIKey
GMONRTKOBGKSNA-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-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

290.03613 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04341 160.2
[M+Na]+ 313.02535 172.8
[M-H]- 289.02885 166.7
[M+NH4]+ 308.06995 178.8
[M+K]+ 328.99929 168.7
[M+H-H2O]+ 273.03339 153.4
[M+HCOO]- 335.03433 177.9
[M+CH3COO]- 349.04998 173.5
[M+Na-2H]- 311.01080 164.2
[M]+ 290.03558 166.2
[M]- 290.03668 166.2
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.