CID 131566079

Methyl 2-amino-4-sulfobutanoate hydrochloride

Structural Information

Molecular Formula

C₅H₁₀ClNO₄S

SMILES

COC(=O)C(CCS(=O)(=O)Cl)N

InChI

InChI=1S/C5H10ClNO4S/c1-11-5(8)4(7)2-3-12(6,9)10/h4H,2-3,7H2,1H3

InChIKey

ODOWROCZMXSYSJ-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-chlorosulfonylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 215.0019 Da
Monoisotopic Mass: -0.2
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]+	216.00918	140.1
[M+Na]+	237.99112	147.7
[M-H]-	213.99462	140.4
[M+NH4]+	233.03572	159.2
[M+K]+	253.96506	145.4
[M+H-H2O]+	197.99916	136.3
[M+HCOO]-	260.00010	152.5
[M+CH3COO]-	274.01575	182.7
[M+Na-2H]-	235.97657	141.8
[M]+	215.00135	144.7
[M]-	215.00245	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe