CID 100210

68399-80-4

Structural Information

Molecular Formula

C₇H₁₇NO₆S

SMILES

C(CO)N(CCO)CC(CS(=O)(=O)O)O

InChI

InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)

InChIKey

XCBLFURAFHFFJF-UHFFFAOYSA-N

Compound name

3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 8524
Patents: 243.07765 Da
Monoisotopic Mass: -5.1
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]+	244.08493	152.1
[M+Na]+	266.06687	155.8
[M+NH4]+	261.11147	155.3
[M+K]+	282.04081	154.0
[M-H]-	242.07037	146.6
[M+Na-2H]-	264.05232	150.2
[M]+	243.07710	150.8
[M]-	243.07820	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe