CID 14598180

103854-26-8

Structural Information

Molecular Formula
C11H15NO2
SMILES
CC1=C(C(=CC=C1)C)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H15NO2/c1-7-4-3-5-8(2)9(7)6-10(12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKey
VEQOZHOWFAVBOO-JTQLQIEISA-N
Compound name
(2S)-2-amino-3-(2,6-dimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

565
Patents

193.11028 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.11756 143.4
[M+Na]+ 216.09950 150.3
[M-H]- 192.10300 145.5
[M+NH4]+ 211.14410 161.9
[M+K]+ 232.07344 148.0
[M+H-H2O]+ 176.10754 137.7
[M+HCOO]- 238.10848 164.8
[M+CH3COO]- 252.12413 186.3
[M+Na-2H]- 214.08495 145.3
[M]+ 193.10973 142.0
[M]- 193.11083 142.0
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