CID 9837024

S-(allylthio)-l-cysteine

Structural Information

Molecular Formula

C₆H₁₁NO₂S₂

SMILES

C=CCSSCC(C(=O)O)N

InChI

InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

InChIKey

WYQZZUUUOXNSCS-UHFFFAOYSA-N

Compound name

2-amino-3-(prop-2-enyldisulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 78
References: 512
Patents: 193.02312 Da
Monoisotopic Mass: -2.0
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]+	194.03040	139.5
[M+Na]+	216.01234	144.7
[M-H]-	192.01584	137.2
[M+NH4]+	211.05694	157.7
[M+K]+	231.98628	140.6
[M+H-H2O]+	176.02038	133.7
[M+HCOO]-	238.02132	149.0
[M+CH3COO]-	252.03697	181.3
[M+Na-2H]-	213.99779	137.5
[M]+	193.02257	139.7
[M]-	193.02367	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe