CID 463822

2-(4,6-dimethyl-3-oxo-isothiazolo[5,4-b]pyridin-2-yl)ethyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C17H18N2O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=O)C3=C(S2)N=C(C=C3C)C
InChI
InChI=1S/C17H18N2O4S2/c1-11-4-6-14(7-5-11)25(21,22)23-9-8-19-17(20)15-12(2)10-13(3)18-16(15)24-19/h4-7,10H,8-9H2,1-3H3
InChIKey
KLUNBMBEFWUIMZ-UHFFFAOYSA-N
Compound name
2-(4,6-dimethyl-3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0708 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07808 187.0
[M+Na]+ 401.06002 199.8
[M-H]- 377.06352 193.4
[M+NH4]+ 396.10462 200.7
[M+K]+ 417.03396 193.5
[M+H-H2O]+ 361.06806 180.3
[M+HCOO]- 423.06900 199.2
[M+CH3COO]- 437.08465 213.8
[M+Na-2H]- 399.04547 188.2
[M]+ 378.07025 197.3
[M]- 378.07135 197.3
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.