CID 146416

Ethiin

Structural Information

Molecular Formula

C₅H₁₁NO₃S

SMILES

CCS(=O)C[C@@H](C(=O)O)N

InChI

InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1

InChIKey

CSZTZFUEOCFFJH-YGVKFDHGSA-N

Compound name

(2R)-2-amino-3-ethylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 78
Patents: 165.04596 Da
Monoisotopic Mass: -4.0
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]+	166.053236	134.0
[M+Na]+	188.035178	139.7
[M-H]-	164.038684	132.4
[M+NH4]+	183.079783	153.3
[M+K]+	204.009118	138.6
[M+H-H2O]+	148.043220	128.7
[M+HCOO]-	210.044161	149.2
[M+CH3COO]-	224.059811	176.4
[M+Na-2H]-	186.020626	133.2
[M]+	165.04541142	134.0
[M]-	165.04650858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe