CID 139022717

2-amino-3-(5-sulfanylpyridin-3-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

C1=C(C=NC=C1S)CC(C(=O)O)N

InChI

InChI=1S/C8H10N2O2S/c9-7(8(11)12)2-5-1-6(13)4-10-3-5/h1,3-4,7,13H,2,9H2,(H,11,12)

InChIKey

SQXZECFEWUBFQR-UHFFFAOYSA-N

Compound name

2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.0463 Da
Monoisotopic Mass: -2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.053576	140.6
[M+Na]+	221.035518	147.8
[M-H]-	197.039024	141.4
[M+NH4]+	216.080123	157.8
[M+K]+	237.009458	144.8
[M+H-H2O]+	181.043560	134.2
[M+HCOO]-	243.044501	156.3
[M+CH3COO]-	257.060151	182.5
[M+Na-2H]-	219.020966	142.0
[M]+	198.04575142	140.4
[M]-	198.04684858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe