CID 193562

S-(2-acetamidoethyl)-l-cysteine

Structural Information

Molecular Formula

C₇H₁₄N₂O₃S

SMILES

CC(=O)NCCSC[C@@H](C(=O)O)N

InChI

InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

InChIKey

NTYDEVWJGFRRKF-LURJTMIESA-N

Compound name

(2R)-3-(2-acetamidoethylsulfanyl)-2-aminopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 206.07251 Da
Monoisotopic Mass: -3.4
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]+	207.07979	146.1
[M+Na]+	229.06173	150.1
[M-H]-	205.06523	144.0
[M+NH4]+	224.10633	163.4
[M+K]+	245.03567	148.5
[M+H-H2O]+	189.06977	139.9
[M+HCOO]-	251.07071	161.7
[M+CH3COO]-	265.08636	186.8
[M+Na-2H]-	227.04718	144.9
[M]+	206.07196	145.9
[M]-	206.07306	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe