CID 3065539

Isothiazolo(5,4-b)pyridine-2(3h)-acetic acid, 4,6-dimethyl-3-oxo-, methyl ester, 1,1-dioxide

Structural Information

Molecular Formula
C11H12N2O5S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CC(=O)OC)C
InChI
InChI=1S/C11H12N2O5S/c1-6-4-7(2)12-10-9(6)11(15)13(19(10,16)17)5-8(14)18-3/h4H,5H2,1-3H3
InChIKey
ZZRJDQOXERQEJX-UHFFFAOYSA-N
Compound name
methyl 2-(4,6-dimethyl-1,1,3-trioxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0467 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05398 155.5
[M+Na]+ 307.03592 167.9
[M-H]- 283.03942 158.8
[M+NH4]+ 302.08052 174.8
[M+K]+ 323.00986 165.4
[M+H-H2O]+ 267.04396 150.7
[M+HCOO]- 329.04490 171.5
[M+CH3COO]- 343.06055 197.2
[M+Na-2H]- 305.02137 157.2
[M]+ 284.04615 163.8
[M]- 284.04725 163.8
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.