CID 90473254

Hexapotassium dihydrogen [hexane-1,6-diylbis[nitrilobis(methylene)]]tetrakisphosphonate

Structural Information

Molecular Formula
C7H18N2O12P4
SMILES
C(CCN=C(P(=O)(O)O)P(=O)(O)O)CCN=C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H18N2O12P4/c10-22(11,12)6(23(13,14)15)8-4-2-1-3-5-9-7(24(16,17)18)25(19,20)21/h1-5H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKey
ATIAIAXSIYWFEX-UHFFFAOYSA-N
Compound name
[N-[5-(diphosphonomethylideneamino)pentyl]-C-phosphonocarbonimidoyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.98102 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.98830 193.8
[M+Na]+ 468.97024 193.5
[M-H]- 444.97374 203.3
[M+NH4]+ 464.01484 194.9
[M+K]+ 484.94418 182.0
[M+H-H2O]+ 428.97828 157.0
[M+HCOO]- 490.97922 203.2
[M+CH3COO]- 504.99487 219.3
[M+Na-2H]- 466.95569 175.2
[M]+ 445.98047 186.3
[M]- 445.98157 186.3
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.