CID 405370

172796-84-8

Structural Information

Molecular Formula

C₈H₁₃NO₇P₂

SMILES

C1=CC(=CC=C1CC(O)(P(=O)(O)O)P(=O)(O)O)N

InChI

InChI=1S/C8H13NO7P2/c9-7-3-1-6(2-4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)

InChIKey

BRTBLZVYDKNGQX-UHFFFAOYSA-N

Compound name

[2-(4-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 693
Patents: 297.01672 Da
Monoisotopic Mass: -2.8
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]+	298.02400	167.5
[M+Na]+	320.00594	172.0
[M-H]-	296.00944	161.7
[M+NH4]+	315.05054	179.0
[M+K]+	335.97988	170.5
[M+H-H2O]+	280.01398	158.1
[M+HCOO]-	342.01492	191.6
[M+CH3COO]-	356.03057	191.6
[M+Na-2H]-	317.99139	170.1
[M]+	297.01617	165.0
[M]-	297.01727	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe