CID 9793905

S-allylcysteine

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

C=CCSC[C@@H](C(=O)O)N

InChI

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

InChIKey

ZFAHNWWNDFHPOH-YFKPBYRVSA-N

Compound name

(2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 315
References: 2728
Patents: 161.05106 Da
Monoisotopic Mass: -2.1
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]+	162.05834	134.7
[M+Na]+	184.04028	140.4
[M-H]-	160.04378	132.9
[M+NH4]+	179.08488	154.3
[M+K]+	200.01422	138.1
[M+H-H2O]+	144.04832	129.4
[M+HCOO]-	206.04926	150.4
[M+CH3COO]-	220.06491	176.4
[M+Na-2H]-	182.02573	134.5
[M]+	161.05051	134.3
[M]-	161.05161	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe