CID 382133

Nsc669579

Structural Information

Molecular Formula

C₈H₁₂NO₅P

SMILES

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

InChI

InChI=1S/C8H12NO5P/c9-8(15(12,13)14)4-5-1-2-6(10)7(11)3-5/h1-3,8,10-11H,4,9H2,(H2,12,13,14)

InChIKey

IKXXVDZMRIWEMJ-UHFFFAOYSA-N

Compound name

[1-amino-2-(3,4-dihydroxyphenyl)ethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.0453 Da
Monoisotopic Mass: -4.9
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]+	234.05258	151.0
[M+Na]+	256.03452	157.2
[M-H]-	232.03802	148.0
[M+NH4]+	251.07912	166.0
[M+K]+	272.00846	154.9
[M+H-H2O]+	216.04256	143.5
[M+HCOO]-	278.04350	173.7
[M+CH3COO]-	292.05915	183.5
[M+Na-2H]-	254.01997	151.4
[M]+	233.04475	148.4
[M]-	233.04585	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe