CID 471669

4,6-dimethyl-1,1-dioxo-2-prop-2-ynyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C11H10N2O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CC#C)C
InChI
InChI=1S/C11H10N2O3S/c1-4-5-13-11(14)9-7(2)6-8(3)12-10(9)17(13,15)16/h1,6H,5H2,2-3H3
InChIKey
IIYCBUNTSLUVSJ-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-prop-2-ynyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.04121 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04849 153.4
[M+Na]+ 273.03043 168.6
[M-H]- 249.03393 155.4
[M+NH4]+ 268.07503 172.0
[M+K]+ 289.00437 162.9
[M+H-H2O]+ 233.03847 142.2
[M+HCOO]- 295.03941 164.6
[M+CH3COO]- 309.05506 198.8
[M+Na-2H]- 271.01588 154.4
[M]+ 250.04066 153.5
[M]- 250.04176 153.5
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.