CID 20838713

Ns00054482

Structural Information

Molecular Formula

C₉H₁₃NO₅S

SMILES

CSCC[C@@H](C(=O)O)NC(=O)/C=C\C(=O)O

InChI

InChI=1S/C9H13NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/b3-2-/t6-/m0/s1

InChIKey

FJZYCKGQUGEQLO-GFNSNHMOSA-N

Compound name

(2S)-2-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.05144 Da
Monoisotopic Mass: -0.1
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]+	248.058716	155.0
[M+Na]+	270.040658	158.6
[M-H]-	246.044164	151.8
[M+NH4]+	265.085263	170.2
[M+K]+	286.014598	156.5
[M+H-H2O]+	230.048700	149.0
[M+HCOO]-	292.049641	168.0
[M+CH3COO]-	306.065291	188.7
[M+Na-2H]-	268.026106	152.2
[M]+	247.05089142	156.3
[M]-	247.05198858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.