CID 100210

Dipso

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

3
Annotation Hits: 1
References: 6701
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]+	244.084926	150.9
[M+Na]+	266.066868	154.7
[M-H]-	242.070374	146.4
[M+NH4]+	261.111473	165.7
[M+K]+	282.040808	153.3
[M+H-H2O]+	226.074910	145.4
[M+HCOO]-	288.075851	163.3
[M+CH3COO]-	302.091501	184.2
[M+Na-2H]-	264.052316	152.1
[M]+	243.07710142	153.3
[M]-	243.07819858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe