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

1
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

patents stripe