CID 121591

Taps

Structural Information

Molecular Formula

C₇H₁₇NO₆S

SMILES

C(CNC(CO)(CO)CO)CS(=O)(=O)O

InChI

InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)

InChIKey

YNLCVAQJIKOXER-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 10921
Patents: 243.07765 Da
Monoisotopic Mass: -5.4
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	152.6
[M+Na]+	266.06687	156.1
[M+NH4]+	261.11147	155.5
[M+K]+	282.04081	154.2
[M-H]-	242.07037	146.3
[M+Na-2H]-	264.05232	150.7
[M]+	243.07710	151.0
[M]-	243.07820	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe