CID 463828

2-[3-(1,3-benzodioxol-5-ylamino)-2-hydroxy-propyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CNC3=CC4=C(C=C3)OCO4)O)C
InChI
InChI=1S/C18H19N3O4S/c1-10-5-11(2)20-17-16(10)18(23)21(26-17)8-13(22)7-19-12-3-4-14-15(6-12)25-9-24-14/h3-6,13,19,22H,7-9H2,1-2H3
InChIKey
FMRIKXGCVRNDAV-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-ylamino)-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.10962 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 185.1
[M+Na]+ 396.09884 195.9
[M-H]- 372.10234 192.9
[M+NH4]+ 391.14344 198.0
[M+K]+ 412.07278 193.2
[M+H-H2O]+ 356.10688 179.3
[M+HCOO]- 418.10782 199.8
[M+CH3COO]- 432.12347 196.4
[M+Na-2H]- 394.08429 186.0
[M]+ 373.10907 193.7
[M]- 373.11017 193.7
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.