CID 2767905

32002-84-9

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1=CC=NC(=C1)SCCC(=O)O
InChI
InChI=1S/C8H9NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKey
WXKRKQBCEWPFLB-UHFFFAOYSA-N
Compound name
3-pyridin-2-ylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

346
Patents

183.0354 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.3
[M+Na]+ 206.024618 143.9
[M-H]- 182.028124 137.3
[M+NH4]+ 201.069223 154.6
[M+K]+ 221.998558 141.0
[M+H-H2O]+ 166.032660 130.0
[M+HCOO]- 228.033601 152.8
[M+CH3COO]- 242.049251 176.1
[M+Na-2H]- 204.010066 140.1
[M]+ 183.03485142 138.1
[M]- 183.03594858 138.1
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