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

18
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

literature stripe

Patent stripe

patents stripe