CID 125932

134152-15-1

Structural Information

Molecular Formula

C₇H₁₃NO₇S

SMILES

C(CN(CC(=O)O)CC(=O)O)CS(=O)(=O)O

InChI

InChI=1S/C7H13NO7S/c9-6(10)4-8(5-7(11)12)2-1-3-16(13,14)15/h1-5H2,(H,9,10)(H,11,12)(H,13,14,15)

InChIKey

CYENWLQMKHLYKF-UHFFFAOYSA-N

Compound name

2-[carboxymethyl(3-sulfopropyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 53
Patents: 255.04128 Da
Monoisotopic Mass: -3.6
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]+	256.04856	153.5
[M+Na]+	278.03050	156.9
[M+NH4]+	273.07510	155.7
[M+K]+	294.00444	156.0
[M-H]-	254.03400	147.1
[M+Na-2H]-	276.01595	151.2
[M]+	255.04073	151.7
[M]-	255.04183	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe