CID 5277472

Chembl197836

Structural Information

Molecular Formula
C9H15NO6P2
SMILES
CCC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H15NO6P2/c1-2-7-3-5-8(6-4-7)10-9(17(11,12)13)18(14,15)16/h3-6,9-10H,2H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
QDKXEFLGUMAWGP-UHFFFAOYSA-N
Compound name
[(4-ethylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

295.03748 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04476 167.7
[M+Na]+ 318.02670 172.1
[M-H]- 294.03020 163.6
[M+NH4]+ 313.07130 180.4
[M+K]+ 334.00064 170.6
[M+H-H2O]+ 278.03474 157.7
[M+HCOO]- 340.03568 194.3
[M+CH3COO]- 354.05133 194.9
[M+Na-2H]- 316.01215 168.2
[M]+ 295.03693 167.2
[M]- 295.03803 167.2
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.