CID 211441

Piperazine, 1-benzyl-, propanesulfate

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₃S

SMILES

C1CN(CCN1CCCS(=O)(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,17,18,19)

InChIKey

COPMFUCJHBZEEX-UHFFFAOYSA-N

Compound name

3-(4-benzylpiperazin-1-yl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 298.1351 Da
Monoisotopic Mass: -1.5
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]+	299.142376	168.8
[M+Na]+	321.124318	173.7
[M-H]-	297.127824	170.3
[M+NH4]+	316.168923	180.7
[M+K]+	337.098258	169.1
[M+H-H2O]+	281.132360	160.5
[M+HCOO]-	343.133301	179.2
[M+CH3COO]-	357.148951	195.8
[M+Na-2H]-	319.109766	170.8
[M]+	298.13455142	167.7
[M]-	298.13564858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe