CID 10198912

152237-40-6

Structural Information

Molecular Formula
C13H20N2O3
SMILES
C1C[N+](CCN1C2=CC=CC=C2)(C[C@@H](CO)O)[O-]
InChI
InChI=1S/C13H20N2O3/c16-11-13(17)10-15(18)8-6-14(7-9-15)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1
InChIKey
PLWDVKPSKVPUMW-ZDUSSCGKSA-N
Compound name
(2S)-3-(1-oxido-4-phenylpiperazin-1-ium-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1474 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15468 157.2
[M+Na]+ 275.13662 160.7
[M-H]- 251.14012 156.2
[M+NH4]+ 270.18122 170.7
[M+K]+ 291.11056 152.3
[M+H-H2O]+ 235.14466 154.2
[M+HCOO]- 297.14560 170.5
[M+CH3COO]- 311.16125 177.7
[M+Na-2H]- 273.12207 162.9
[M]+ 252.14685 149.1
[M]- 252.14795 149.1
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

No patent data available for this compound.