CID 101920514

152237-41-7

Structural Information

Molecular Formula
C13H20N2O4
SMILES
C1C[N+](CC[N+]1(CC(CO)O)[O-])(C2=CC=CC=C2)[O-]
InChI
InChI=1S/C13H20N2O4/c16-11-13(17)10-14(18)6-8-15(19,9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
InChIKey
ORQHBRZAGJIZCU-UHFFFAOYSA-N
Compound name
3-(1,4-dioxido-4-phenylpiperazine-1,4-diium-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1423 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14958 160.9
[M+Na]+ 291.13152 164.2
[M-H]- 267.13502 159.0
[M+NH4]+ 286.17612 174.4
[M+K]+ 307.10546 151.3
[M+H-H2O]+ 251.13956 163.2
[M+HCOO]- 313.14050 172.9
[M+CH3COO]- 327.15615 171.5
[M+Na-2H]- 289.11697 169.1
[M]+ 268.14175 150.7
[M]- 268.14285 150.7
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.