CID 11806088

3-(2-pyridyldithio)propionic acid

Structural Information

Molecular Formula
C8H9NO2S2
SMILES
C1=CC=NC(=C1)SSCCC(=O)O
InChI
InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKey
DJBRKGZFUXKLKO-UHFFFAOYSA-N
Compound name
3-(pyridin-2-yldisulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

9011
Patents

215.00748 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.014756 141.2
[M+Na]+ 237.996698 148.7
[M-H]- 214.000204 141.8
[M+NH4]+ 233.041303 158.3
[M+K]+ 253.970638 144.1
[M+H-H2O]+ 198.004740 135.0
[M+HCOO]- 260.005681 152.0
[M+CH3COO]- 274.021331 181.0
[M+Na-2H]- 235.982146 142.8
[M]+ 215.00693142 143.7
[M]- 215.00802858 143.7
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