CID 13976101

22840-14-8

Structural Information

Molecular Formula

C₆H₁₃NO₄S

SMILES

COC(=O)[C@H](CCS(=O)(=O)C)N

InChI

InChI=1S/C6H13NO4S/c1-11-6(8)5(7)3-4-12(2,9)10/h5H,3-4,7H2,1-2H3/t5-/m0/s1

InChIKey

OSFMMISXYHORSN-YFKPBYRVSA-N

Compound name

methyl (2S)-2-amino-4-methylsulfonylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 195.05653 Da
Monoisotopic Mass: -0.5
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	140.0
[M+Na]+	218.04575	146.6
[M-H]-	194.04925	139.9
[M+NH4]+	213.09035	159.1
[M+K]+	234.01969	146.0
[M+H-H2O]+	178.05379	134.8
[M+HCOO]-	240.05473	156.5
[M+CH3COO]-	254.07038	181.9
[M+Na-2H]-	216.03120	141.5
[M]+	195.05598	143.2
[M]-	195.05708	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe