CID 23369400

3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC=NC(=C1)CSCCC(=O)O
InChI
InChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKey
KYLBQAZNQIHSNN-UHFFFAOYSA-N
Compound name
3-(pyridin-2-ylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

197.05106 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 140.7
[M+Na]+ 220.040278 147.9
[M-H]- 196.043784 141.6
[M+NH4]+ 215.084883 158.4
[M+K]+ 236.014218 144.7
[M+H-H2O]+ 180.048320 134.2
[M+HCOO]- 242.049261 156.9
[M+CH3COO]- 256.064911 179.1
[M+Na-2H]- 218.025726 144.0
[M]+ 197.05051142 142.9
[M]- 197.05160858 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