CID 463824

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

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CC=C)C
InChI
InChI=1S/C11H12N2O3S/c1-4-5-13-11(14)9-7(2)6-8(3)12-10(9)17(13,15)16/h4,6H,1,5H2,2-3H3
InChIKey
LRPLDXYVEFJGBC-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-prop-2-enyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.05687 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06415 149.6
[M+Na]+ 275.04609 163.0
[M-H]- 251.04959 153.0
[M+NH4]+ 270.09069 170.5
[M+K]+ 291.02003 158.7
[M+H-H2O]+ 235.05413 144.8
[M+HCOO]- 297.05507 166.3
[M+CH3COO]- 311.07072 192.6
[M+Na-2H]- 273.03154 151.7
[M]+ 252.05632 155.8
[M]- 252.05742 155.8
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.