CID 7408371

108646-71-5

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

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

InChI

InChI=1S/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13?/m0/s1

InChIKey

NPIMMZJBURSMON-YLTHGKPTSA-N

Compound name

(2S)-2-acetamido-4-methylsulfinylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 47
Patents: 207.05653 Da
Monoisotopic Mass: -1.4
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]+	208.063806	144.5
[M+Na]+	230.045748	149.2
[M-H]-	206.049254	143.1
[M+NH4]+	225.090353	162.2
[M+K]+	246.019688	148.5
[M+H-H2O]+	190.053790	138.8
[M+HCOO]-	252.054731	159.1
[M+CH3COO]-	266.070381	184.6
[M+Na-2H]-	228.031196	142.9
[M]+	207.05598142	146.4
[M]-	207.05707858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe