CID 3078992

Quinoline, 2-((1h-imidazo(4,5-b)pyridin-2-ylsulfinyl)methyl)-

Structural Information

Molecular Formula
C16H12N4OS
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CS(=O)C3=NC4=C(N3)C=CC=N4
InChI
InChI=1S/C16H12N4OS/c21-22(16-19-14-6-3-9-17-15(14)20-16)10-12-8-7-11-4-1-2-5-13(11)18-12/h1-9H,10H2,(H,17,19,20)
InChIKey
DVBJGGOFMSJLBY-UHFFFAOYSA-N
Compound name
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfinylmethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.07318 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.080456 167.1
[M+Na]+ 331.062398 178.8
[M-H]- 307.065904 170.1
[M+NH4]+ 326.107003 180.3
[M+K]+ 347.036338 171.2
[M+H-H2O]+ 291.070440 158.4
[M+HCOO]- 353.071381 180.5
[M+CH3COO]- 367.087031 177.9
[M+Na-2H]- 329.047846 172.7
[M]+ 308.07263142 170.3
[M]- 308.07372858 170.3
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

patents stripe