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

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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe