CID 394799

Nsc698601

Structural Information

Molecular Formula
C17H18N2OS
SMILES
CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2)N=CC(=C3)C
InChI
InChI=1S/C17H18N2OS/c1-3-4-5-13-6-8-14(9-7-13)19-17(20)15-10-12(2)11-18-16(15)21-19/h6-11H,3-5H2,1-2H3
InChIKey
AJXDIOWWYDSUKX-UHFFFAOYSA-N
Compound name
2-(4-butylphenyl)-5-methyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.11398 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12126 168.4
[M+Na]+ 321.10320 180.7
[M-H]- 297.10670 174.8
[M+NH4]+ 316.14780 185.4
[M+K]+ 337.07714 174.3
[M+H-H2O]+ 281.11124 160.6
[M+HCOO]- 343.11218 186.7
[M+CH3COO]- 357.12783 181.2
[M+Na-2H]- 319.08865 170.2
[M]+ 298.11343 175.3
[M]- 298.11453 175.3
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.