CID 3098779

51070-58-7

Structural Information

Molecular Formula

C₇H₁₃NO₄S

SMILES

CN(CC(=O)O)C1CCS(=O)(=O)C1

InChI

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

InChIKey

YKGBSBFRRDPBPB-UHFFFAOYSA-N

Compound name

2-[(1,1-dioxothiolan-3-yl)-methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 207.05653 Da
Monoisotopic Mass: -2.8
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	141.3
[M+Na]+	230.045748	148.2
[M-H]-	206.049254	144.9
[M+NH4]+	225.090353	163.8
[M+K]+	246.019688	147.8
[M+H-H2O]+	190.053790	137.1
[M+HCOO]-	252.054731	159.2
[M+CH3COO]-	266.070381	182.9
[M+Na-2H]-	228.031196	142.5
[M]+	207.05598142	143.0
[M]-	207.05707858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe