CID 2774526

2-(propylthio)nicotinic acid

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CCCSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKey
CSMDLVRDBYKTAH-UHFFFAOYSA-N
Compound name
2-propylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

21
Patents

197.05106 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.7
[M+Na]+ 220.04028 153.4
[M+NH4]+ 215.08488 149.5
[M+K]+ 236.01422 145.8
[M-H]- 196.04378 142.5
[M+Na-2H]- 218.02573 146.9
[M]+ 197.05051 143.9
[M]- 197.05161 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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