CID 463826

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

Structural Information

Molecular Formula
C15H23N3O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CNCC(C)C)O)C
InChI
InChI=1S/C15H23N3O2S/c1-9(2)6-16-7-12(19)8-18-15(20)13-10(3)5-11(4)17-14(13)21-18/h5,9,12,16,19H,6-8H2,1-4H3
InChIKey
HWKNRHFHGBZXPJ-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(2-methylpropylamino)propyl]-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

309.1511 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15838 172.0
[M+Na]+ 332.14032 181.1
[M-H]- 308.14382 173.5
[M+NH4]+ 327.18492 187.5
[M+K]+ 348.11426 176.5
[M+H-H2O]+ 292.14836 165.2
[M+HCOO]- 354.14930 186.9
[M+CH3COO]- 368.16495 207.6
[M+Na-2H]- 330.12577 171.0
[M]+ 309.15055 178.4
[M]- 309.15165 178.4
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.