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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.988296	193.8
[M+Na]+	468.970238	193.5
[M-H]-	444.973744	203.3
[M+NH4]+	464.014843	194.9
[M+K]+	484.944178	182.0
[M+H-H2O]+	428.978280	157.0
[M+HCOO]-	490.979221	203.2
[M+CH3COO]-	504.994871	219.3
[M+Na-2H]-	466.955686	175.2
[M]+	445.98047142	186.3
[M]-	445.98156858	186.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.