CID 3066653

Phenylalanine, 2-(phosphonomethyl)-, hydrate

Structural Information

Molecular Formula
C10H14NO5P
SMILES
C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)CP(=O)(O)O
InChI
InChI=1S/C10H14NO5P/c11-9(10(12)13)5-7-3-1-2-4-8(7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1
InChIKey
MRGUIJVNFRTRSF-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-[2-(phosphonomethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06097 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06825 158.2
[M+Na]+ 282.05019 163.1
[M-H]- 258.05369 156.0
[M+NH4]+ 277.09479 172.4
[M+K]+ 298.02413 161.1
[M+H-H2O]+ 242.05823 150.2
[M+HCOO]- 304.05917 181.0
[M+CH3COO]- 318.07482 190.4
[M+Na-2H]- 280.03564 157.6
[M]+ 259.06042 156.5
[M]- 259.06152 156.5
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

No patent data available for this compound.