CID 133402

80186-81-8

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CC(CSCCN)C(=O)O

InChI

InChI=1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)

InChIKey

UFRVABODKAYFCB-UHFFFAOYSA-N

Compound name

3-(2-aminoethylsulfanyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 24
Patents: 163.0667 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]+	164.073976	135.8
[M+Na]+	186.055918	141.2
[M-H]-	162.059424	134.0
[M+NH4]+	181.100523	155.4
[M+K]+	202.029858	139.5
[M+H-H2O]+	146.063960	130.4
[M+HCOO]-	208.064901	151.3
[M+CH3COO]-	222.080551	177.3
[M+Na-2H]-	184.041366	135.6
[M]+	163.06615142	136.1
[M]-	163.06724858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe