CID 79724

5625-56-9

Structural Information

Molecular Formula
C10H22N2O6S2
SMILES
C1CN(CCN1CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChI
InChI=1S/C10H22N2O6S2/c13-19(14,15)9-1-3-11-5-7-12(8-6-11)4-2-10-20(16,17)18/h1-10H2,(H,13,14,15)(H,16,17,18)
InChIKey
PDLPTSJWDUCMKS-UHFFFAOYSA-N
Compound name
3-[4-(3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

843
Patents

330.09192 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.099196 172.6
[M+Na]+ 353.081138 176.5
[M-H]- 329.084644 168.8
[M+NH4]+ 348.125743 182.3
[M+K]+ 369.055078 172.0
[M+H-H2O]+ 313.089180 166.2
[M+HCOO]- 375.090121 175.1
[M+CH3COO]- 389.105771 195.7
[M+Na-2H]- 351.066586 173.8
[M]+ 330.09137142 173.6
[M]- 330.09246858 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe