CID 21118764

Schembl17498702

Structural Information

Molecular Formula
C9H11NO3
SMILES
C1=CC=C(C=C1)C[C@@](C(=O)O)(N)O
InChI
InChI=1S/C9H11NO3/c10-9(13,8(11)12)6-7-4-2-1-3-5-7/h1-5,13H,6,10H2,(H,11,12)/t9-/m1/s1
InChIKey
FOKAJXKQSPGMLN-SECBINFHSA-N
Compound name
(2R)-2-amino-2-hydroxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

181.0739 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.8
[M+Na]+ 204.063118 143.8
[M-H]- 180.066624 138.2
[M+NH4]+ 199.107723 155.5
[M+K]+ 220.037058 141.5
[M+H-H2O]+ 164.071160 132.5
[M+HCOO]- 226.072101 158.0
[M+CH3COO]- 240.087751 176.9
[M+Na-2H]- 202.048566 143.7
[M]+ 181.07335142 134.6
[M]- 181.07444858 134.6
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