CID 23437571

Allyl cysteine

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

C=CCNC(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)

InChIKey

AMPHKYRLSOPVBX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 265
References: 657
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]+	162.05834	134.3
[M+Na]+	184.04028	140.0
[M-H]-	160.04378	133.1
[M+NH4]+	179.08488	154.2
[M+K]+	200.01422	138.1
[M+H-H2O]+	144.04832	129.1
[M+HCOO]-	206.04926	150.7
[M+CH3COO]-	220.06491	177.0
[M+Na-2H]-	182.02573	135.2
[M]+	161.05051	135.0
[M]-	161.05161	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe