CID 124247

126312-63-8

Structural Information

Molecular Formula
C11H15NO3
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)O)N)C)O
InChI
InChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKey
LSNDLIKCFHLFKO-JTQLQIEISA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

1882
Patents

209.1052 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 146.5
[M+Na]+ 232.09442 153.7
[M-H]- 208.09792 147.6
[M+NH4]+ 227.13902 163.9
[M+K]+ 248.06836 151.3
[M+H-H2O]+ 192.10246 141.0
[M+HCOO]- 254.10340 166.6
[M+CH3COO]- 268.11905 187.3
[M+Na-2H]- 230.07987 147.2
[M]+ 209.10465 145.1
[M]- 209.10575 145.1
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