CID 7048564

N-phosphocreatinate

Structural Information

Molecular Formula
C4H11N3O5P
SMILES
C[N+](=C(N)NP(=O)(O)O)CC(=O)O
InChI
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H5,5,6,8,9,10,11,12)/p+1
InChIKey
RMRKEMHUAGATCC-UHFFFAOYSA-O
Compound name
[amino-(phosphonoamino)methylidene]-(carboxymethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

212.04362 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05090 138.7
[M+Na]+ 235.03284 143.0
[M-H]- 211.03634 135.2
[M+NH4]+ 230.07744 154.6
[M+K]+ 251.00678 138.2
[M+H-H2O]+ 195.04088 134.0
[M+HCOO]- 257.04182 164.5
[M+CH3COO]- 271.05747 178.9
[M+Na-2H]- 233.01829 142.7
[M]+ 212.04307 134.2
[M]- 212.04417 134.2
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.