CID 21759496

Cysteinyl-serine

Structural Information

Molecular Formula

C₆H₁₂N₂O₄S

SMILES

C(C(C(=O)O)NC(=O)C(CS)N)O

InChI

InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)

InChIKey

YXQDRIRSAHTJKM-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.05177 Da
Monoisotopic Mass: -4.4
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]+	209.05905	145.0
[M+Na]+	231.04099	148.4
[M-H]-	207.04449	141.5
[M+NH4]+	226.08559	161.2
[M+K]+	247.01493	147.3
[M+H-H2O]+	191.04903	138.9
[M+HCOO]-	253.04997	158.5
[M+CH3COO]-	267.06562	184.7
[M+Na-2H]-	229.02644	142.7
[M]+	208.05122	143.3
[M]-	208.05232	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe