CID 10130698

Ndsb-221

Structural Information

Molecular Formula
C9H20NO3S
SMILES
C[N+]1(CCCCC1)CCCS(=O)(=O)O
InChI
InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1
InChIKey
DQNQWAVIDNVATL-UHFFFAOYSA-O
Compound name
3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

339
Patents

222.1164 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12368 145.6
[M+Na]+ 245.10562 156.1
[M+NH4]+ 240.15022 155.1
[M+K]+ 261.07956 148.5
[M-H]- 221.10912 146.4
[M+Na-2H]- 243.09107 151.2
[M]+ 222.11585 148.1
[M]- 222.11695 148.1
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