CID 395672

Nsc700454

Structural Information

Molecular Formula
C16H16N2O3S
SMILES
CCCCC1=CC=C(C=C1)N2C(=O)C3=C(S2(=O)=O)N=CC=C3
InChI
InChI=1S/C16H16N2O3S/c1-2-3-5-12-7-9-13(10-8-12)18-16(19)14-6-4-11-17-15(14)22(18,20)21/h4,6-11H,2-3,5H2,1H3
InChIKey
SIEMFUFAXWYSGT-UHFFFAOYSA-N
Compound name
2-(4-butylphenyl)-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

316.08817 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09545 170.2
[M+Na]+ 339.07739 181.8
[M-H]- 315.08089 176.2
[M+NH4]+ 334.12199 187.8
[M+K]+ 355.05133 176.3
[M+H-H2O]+ 299.08543 162.9
[M+HCOO]- 361.08637 186.7
[M+CH3COO]- 375.10202 182.4
[M+Na-2H]- 337.06284 172.5
[M]+ 316.08762 175.8
[M]- 316.08872 175.8
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.