CID 2761494

3-methyl-l-phenylalanine

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC1=CC(=CC=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey
JZRBSTONIYRNRI-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(3-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5432
Patents

179.09464 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 139.3
[M+Na]+ 202.083858 145.6
[M-H]- 178.087364 141.2
[M+NH4]+ 197.128463 158.1
[M+K]+ 218.057798 143.6
[M+H-H2O]+ 162.091900 133.5
[M+HCOO]- 224.092841 161.1
[M+CH3COO]- 238.108491 182.0
[M+Na-2H]- 200.069306 142.4
[M]+ 179.09409142 137.2
[M]- 179.09518858 137.2
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