CID 97710

(1-amino-2-phenylethyl)phosphonic acid

Structural Information

Molecular Formula
C8H12NO3P
SMILES
C1=CC=C(C=C1)CC(N)P(=O)(O)O
InChI
InChI=1S/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)
InChIKey
FQCNOURLMNHAQN-UHFFFAOYSA-N
Compound name
(1-amino-2-phenylethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

62
Patents

201.05548 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06276 145.3
[M+Na]+ 224.04470 151.0
[M-H]- 200.04820 144.4
[M+NH4]+ 219.08930 162.7
[M+K]+ 240.01864 148.8
[M+H-H2O]+ 184.05274 137.5
[M+HCOO]- 246.05368 170.8
[M+CH3COO]- 260.06933 180.9
[M+Na-2H]- 222.03015 147.7
[M]+ 201.05493 142.9
[M]- 201.05603 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe