CID 81831

7365-44-8

Structural Information

Molecular Formula

C₆H₁₅NO₆S

SMILES

C(CS(=O)(=O)O)NC(CO)(CO)CO

InChI

InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)

InChIKey

JOCBASBOOFNAJA-UHFFFAOYSA-N

Compound name

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 46
References: 19190
Patents: 229.06201 Da
Monoisotopic Mass: -5.8
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]+	230.06929	147.1
[M+Na]+	252.05123	151.7
[M-H]-	228.05473	141.4
[M+NH4]+	247.09583	161.9
[M+K]+	268.02517	148.9
[M+H-H2O]+	212.05927	142.3
[M+HCOO]-	274.06021	158.8
[M+CH3COO]-	288.07586	177.7
[M+Na-2H]-	250.03668	151.5
[M]+	229.06146	147.9
[M]-	229.06256	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe