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]+ 249.00360 152.0
[M+Na]+ 270.98554 156.4
[M-H]- 246.98904 143.8
[M+NH4]+ 266.03014 135.2
[M+K]+ 286.95948 156.5
[M+H-H2O]+ 230.99358 143.5
[M+HCOO]- 292.99452 152.2
[M+CH3COO]- 307.01017 186.5
[M+Na-2H]- 268.97099 154.1
[M]+ 247.99577 148.7
[M]- 247.99687 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.