CID 394803

Nsc698605

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2(=O)=O)N=CC(=C3)C
InChI
InChI=1S/C17H18N2O3S/c1-3-4-5-13-6-8-14(9-7-13)19-17(20)15-10-12(2)11-18-16(15)23(19,21)22/h6-11H,3-5H2,1-2H3
InChIKey
JKYCDXIAXAPWNK-UHFFFAOYSA-N
Compound name
2-(4-butylphenyl)-5-methyl-1,1-dioxo-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10382 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 174.0
[M+Na]+ 353.09304 186.0
[M-H]- 329.09654 180.2
[M+NH4]+ 348.13764 191.4
[M+K]+ 369.06698 180.4
[M+H-H2O]+ 313.10108 166.9
[M+HCOO]- 375.10202 190.2
[M+CH3COO]- 389.11767 207.1
[M+Na-2H]- 351.07849 175.3
[M]+ 330.10327 180.4
[M]- 330.10437 180.4
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.