CID 45099779

144003-14-5

Structural Information

Molecular Formula

C₅H₁₂N₂O₃S

SMILES

C1CN(CCN1)CS(=O)(=O)O

InChI

InChI=1S/C5H12N2O3S/c8-11(9,10)5-7-3-1-6-2-4-7/h6H,1-5H2,(H,8,9,10)

InChIKey

POPKUFIVYZJEDK-UHFFFAOYSA-N

Compound name

piperazin-1-ylmethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 180.05687 Da
Monoisotopic Mass: -3.7
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]+	181.06415	137.1
[M+Na]+	203.04609	145.1
[M+NH4]+	198.09069	143.1
[M+K]+	219.02003	140.2
[M-H]-	179.04959	134.7
[M+Na-2H]-	201.03154	139.3
[M]+	180.05632	137.5
[M]-	180.05742	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe