CID 137935655

2253638-85-4

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

C1=CNC(=S)C=C1CC(C(=O)O)N

InChI

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

InChIKey

LLVZHJMEEQCCJL-UHFFFAOYSA-N

Compound name

2-amino-3-(2-sulfanylidene-1H-pyridin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 198.0463 Da
Monoisotopic Mass: -3.0
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]+	199.05358	140.9
[M+Na]+	221.03552	150.2
[M+NH4]+	216.08012	147.3
[M+K]+	237.00946	144.6
[M-H]-	197.03902	140.7
[M+Na-2H]-	219.02097	144.5
[M]+	198.04575	142.2
[M]-	198.04685	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe