CID 117097

N,n'-bis(diphosphonomethyl)piperazine

Structural Information

Molecular Formula
C6H18N2O12P4
SMILES
C1CN(CCN1C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H18N2O12P4/c9-21(10,11)5(22(12,13)14)7-1-2-8(4-3-7)6(23(15,16)17)24(18,19)20/h5-6H,1-4H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKey
BQOSEXYGYUOASD-UHFFFAOYSA-N
Compound name
[[4-(diphosphonomethyl)piperazin-1-yl]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

433.98102 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98830 182.5
[M+Na]+ 456.97024 181.3
[M-H]- 432.97374 188.3
[M+NH4]+ 452.01484 182.0
[M+K]+ 472.94418 168.4
[M+H-H2O]+ 416.97828 147.6
[M+HCOO]- 478.97922 197.5
[M+CH3COO]- 492.99487 210.0
[M+Na-2H]- 454.95569 164.0
[M]+ 433.98047 177.8
[M]- 433.98157 177.8
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.