CID 41481

55593-14-1

Structural Information

Molecular Formula

C₆H₁₁NO₄S

SMILES

C(CSCC(=O)O)C(C(=O)O)N

InChI

InChI=1S/C6H11NO4S/c7-4(6(10)11)1-2-12-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

InChIKey

BWLMCOKQHQOEEE-UHFFFAOYSA-N

Compound name

2-amino-4-(carboxymethylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 193.04088 Da
Monoisotopic Mass: -2.3
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]+	194.04816	141.1
[M+Na]+	216.03010	145.7
[M-H]-	192.03360	137.8
[M+NH4]+	211.07470	158.4
[M+K]+	232.00404	144.0
[M+H-H2O]+	176.03814	135.6
[M+HCOO]-	238.03908	154.8
[M+CH3COO]-	252.05473	179.1
[M+Na-2H]-	214.01555	139.6
[M]+	193.04033	141.0
[M]-	193.04143	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe