CID 394249

Nsc697576

Structural Information

Molecular Formula

C₂H₉N₃O₆P₂

SMILES

C(N=C(N)N)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C2H9N3O6P2/c3-1(4)5-2(12(6,7)8)13(9,10)11/h2H,(H4,3,4,5)(H2,6,7,8)(H2,9,10,11)

InChIKey

ZZRSCRSCOGNYOD-UHFFFAOYSA-N

Compound name

[(diaminomethylideneamino)-phosphonomethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.99666 Da
Monoisotopic Mass: -4.7
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]+	234.00394	146.4
[M+Na]+	255.98588	150.4
[M-H]-	231.98938	139.6
[M+NH4]+	251.03048	160.8
[M+K]+	271.95982	151.2
[M+H-H2O]+	215.99392	137.0
[M+HCOO]-	277.99486	175.1
[M+CH3COO]-	292.01051	188.6
[M+Na-2H]-	253.97133	146.6
[M]+	232.99611	142.3
[M]-	232.99721	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe