CID 58219330

Schembl12728393

Structural Information

Molecular Formula

C₆H₁₁NO₂S₂

SMILES

C/C=C/SSC[C@@H](C(=O)O)N

InChI

InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1

InChIKey

UONBGLRRZCOLDM-HRJJCQLASA-N

Compound name

(2R)-2-amino-3-[[(E)-prop-1-enyl]disulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
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	139.7
[M+Na]+	216.01234	145.0
[M-H]-	192.01584	137.4
[M+NH4]+	211.05694	158.0
[M+K]+	231.98628	140.9
[M+H-H2O]+	176.02038	134.0
[M+HCOO]-	238.02132	149.3
[M+CH3COO]-	252.03697	180.6
[M+Na-2H]-	213.99779	137.7
[M]+	193.02257	139.8
[M]-	193.02367	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe