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 140.3
[M+Na]+ 220.04028 148.3
[M-H]- 196.04378 141.5
[M+NH4]+ 215.08488 158.3
[M+K]+ 236.01422 145.2
[M+H-H2O]+ 180.04832 134.1
[M+HCOO]- 242.04926 156.4
[M+CH3COO]- 256.06491 180.2
[M+Na-2H]- 218.02573 142.9
[M]+ 197.05051 142.9
[M]- 197.05161 142.9
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

patents stripe