CID 21016

Ethyl-scc

Structural Information

Molecular Formula

C₆H₁₂N₂O₃S

SMILES

CCSNC(=O)CC(C(=O)O)N

InChI

InChI=1S/C6H12N2O3S/c1-2-12-8-5(9)3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)

InChIKey

QGTLKVBLZFMYIQ-UHFFFAOYSA-N

Compound name

2-amino-4-(ethylsulfanylamino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 192.05687 Da
Monoisotopic Mass: -2.2
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]+	193.06415	141.8
[M+Na]+	215.04609	146.1
[M-H]-	191.04959	139.8
[M+NH4]+	210.09069	159.6
[M+K]+	231.02003	144.8
[M+H-H2O]+	175.05413	135.7
[M+HCOO]-	237.05507	157.6
[M+CH3COO]-	251.07072	183.8
[M+Na-2H]-	213.03154	141.0
[M]+	192.05632	141.2
[M]-	192.05742	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe