CID 5240418

Dl-ethionine sulfone

Structural Information

Molecular Formula

C₆H₁₃NO₄S

SMILES

CCS(=O)(=O)CCC(C(=O)O)N

InChI

InChI=1S/C6H13NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)

InChIKey

JUPFRFWQYLQKPU-UHFFFAOYSA-N

Compound name

2-amino-4-ethylsulfonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 195.05653 Da
Monoisotopic Mass: -2.7
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]+	196.06381	140.3
[M+Na]+	218.04575	146.3
[M-H]-	194.04925	138.6
[M+NH4]+	213.09035	158.5
[M+K]+	234.01969	144.7
[M+H-H2O]+	178.05379	135.2
[M+HCOO]-	240.05473	155.2
[M+CH3COO]-	254.07038	180.1
[M+Na-2H]-	216.03120	141.3
[M]+	195.05598	141.6
[M]-	195.05708	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe