CID 53650916

Allyl cysteine

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

C=CCN[C@@H](CS)C(=O)O

InChI

InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m0/s1

InChIKey

AMPHKYRLSOPVBX-YFKPBYRVSA-N

Compound name

(2R)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 267
References: 610
Patents: 161.05106 Da
Monoisotopic Mass: -1.9
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]+	162.058336	134.3
[M+Na]+	184.040278	140.0
[M-H]-	160.043784	133.1
[M+NH4]+	179.084883	154.2
[M+K]+	200.014218	138.1
[M+H-H2O]+	144.048320	129.1
[M+HCOO]-	206.049261	150.7
[M+CH3COO]-	220.064911	177.0
[M+Na-2H]-	182.025726	135.2
[M]+	161.05051142	135.0
[M]-	161.05160858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe