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]+ 269.149576 160.9
[M+Na]+ 291.131518 164.2
[M-H]- 267.135024 159.0
[M+NH4]+ 286.176123 174.4
[M+K]+ 307.105458 151.3
[M+H-H2O]+ 251.139560 163.2
[M+HCOO]- 313.140501 172.9
[M+CH3COO]- 327.156151 171.5
[M+Na-2H]- 289.116966 169.1
[M]+ 268.14175142 150.7
[M]- 268.14284858 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.