CID 85255

Hepps

Structural Information

Molecular Formula
C9H20N2O4S
SMILES
C1CN(CCN1CCCS(=O)(=O)O)CCO
InChI
InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
InChIKey
OWXMKDGYPWMGEB-UHFFFAOYSA-N
Compound name
3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

22
References

16641
Patents

252.11438 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.121656 156.7
[M+Na]+ 275.103598 161.5
[M-H]- 251.107104 153.8
[M+NH4]+ 270.148203 170.0
[M+K]+ 291.077538 158.5
[M+H-H2O]+ 235.111640 150.1
[M+HCOO]- 297.112581 165.7
[M+CH3COO]- 311.128231 184.7
[M+Na-2H]- 273.089046 158.1
[M]+ 252.11383142 155.9
[M]- 252.11492858 155.9
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