CID 5277501

Chembl443750

Structural Information

Molecular Formula

C₈H₁₃NO₇P₂

SMILES

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

InChI

InChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)

InChIKey

XNWSSGDDXRUDAG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 297.01672 Da
Monoisotopic Mass: -2.4
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]+	298.02400	165.6
[M+Na]+	320.00594	169.6
[M-H]-	296.00944	160.1
[M+NH4]+	315.05054	177.3
[M+K]+	335.97988	168.3
[M+H-H2O]+	280.01398	155.6
[M+HCOO]-	342.01492	191.1
[M+CH3COO]-	356.03057	192.2
[M+Na-2H]-	317.99139	166.5
[M]+	297.01617	164.1
[M]-	297.01727	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe