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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14238 168.8
[M+Na]+ 321.12432 173.7
[M-H]- 297.12782 170.3
[M+NH4]+ 316.16892 180.7
[M+K]+ 337.09826 169.1
[M+H-H2O]+ 281.13236 160.5
[M+HCOO]- 343.13330 179.2
[M+CH3COO]- 357.14895 195.8
[M+Na-2H]- 319.10977 170.8
[M]+ 298.13455 167.7
[M]- 298.13565 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe