CID 3047440

Phosphonic acid, (1-amino-2-carbamoylethylidene)di-, dihydrate

Structural Information

Molecular Formula
C3H10N2O7P2
SMILES
C(C(=O)N)C(N)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C3H10N2O7P2/c4-2(6)1-3(5,13(7,8)9)14(10,11)12/h1,5H2,(H2,4,6)(H2,7,8,9)(H2,10,11,12)
InChIKey
NEUPSTQUWOBZOL-UHFFFAOYSA-N
Compound name
(1,3-diamino-3-oxo-1-phosphonopropyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99632 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.003596 152.0
[M+Na]+ 270.985538 156.4
[M-H]- 246.989044 143.8
[M+NH4]+ 266.030143 135.2
[M+K]+ 286.959478 156.5
[M+H-H2O]+ 230.993580 143.5
[M+HCOO]- 292.994521 152.2
[M+CH3COO]- 307.010171 186.5
[M+Na-2H]- 268.970986 154.1
[M]+ 247.99577142 148.7
[M]- 247.99686858 148.7
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.