CID 30819

21820-51-9

Structural Information

Molecular Formula
C9H12NO6P
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O
InChI
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
InChIKey
DCWXELXMIBXGTH-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9083
References

57786
Patents

261.04022 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.047496 155.4
[M+Na]+ 284.029438 160.5
[M-H]- 260.032944 153.3
[M+NH4]+ 279.074043 169.4
[M+K]+ 300.003378 159.4
[M+H-H2O]+ 244.037480 147.2
[M+HCOO]- 306.038421 178.8
[M+CH3COO]- 320.054071 189.7
[M+Na-2H]- 282.014886 155.7
[M]+ 261.03967142 154.8
[M]- 261.04076858 154.8
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