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

12
Patents

197.05106 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 140.7
[M+Na]+ 220.04028 147.9
[M-H]- 196.04378 141.6
[M+NH4]+ 215.08488 158.4
[M+K]+ 236.01422 144.7
[M+H-H2O]+ 180.04832 134.2
[M+HCOO]- 242.04926 156.9
[M+CH3COO]- 256.06491 179.1
[M+Na-2H]- 218.02573 144.0
[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