CID 79724

1,4-piperazinedipropanesulfonic acid

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
1
Annotation Hits

0
References

1038
Patents

330.09192 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09920 172.6
[M+Na]+ 353.08114 176.5
[M-H]- 329.08464 168.8
[M+NH4]+ 348.12574 182.3
[M+K]+ 369.05508 172.0
[M+H-H2O]+ 313.08918 166.2
[M+HCOO]- 375.09012 175.1
[M+CH3COO]- 389.10577 195.7
[M+Na-2H]- 351.06659 173.8
[M]+ 330.09137 173.6
[M]- 330.09247 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