CID 5277503

Chembl198409

Structural Information

Molecular Formula

C₉H₁₅NO₇P₂

SMILES

COCC1=CC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C9H15NO7P2/c1-17-6-7-3-2-4-8(5-7)10-9(18(11,12)13)19(14,15)16/h2-5,9-10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)

InChIKey

UPNMVWJNFVTIOS-UHFFFAOYSA-N

Compound name

[[3-(methoxymethyl)anilino]-phosphonomethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 311.03238 Da
Monoisotopic Mass: -1.8
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]+	312.03966	169.1
[M+Na]+	334.02160	173.1
[M-H]-	310.02510	164.9
[M+NH4]+	329.06620	181.0
[M+K]+	349.99554	172.4
[M+H-H2O]+	294.02964	158.8
[M+HCOO]-	356.03058	195.9
[M+CH3COO]-	370.04623	197.3
[M+Na-2H]-	332.00705	170.1
[M]+	311.03183	169.9
[M]-	311.03293	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe