CID 441444

2,5-dihydrophenylalanine

Structural Information

Molecular Formula
C9H13NO2
SMILES
C1C=CCC(=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey
FSZMHEMPLAVBQZ-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-cyclohexa-1,4-dien-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

83
Patents

167.09464 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 136.8
[M+Na]+ 190.083858 141.5
[M-H]- 166.087364 138.0
[M+NH4]+ 185.128463 155.6
[M+K]+ 206.057798 139.9
[M+H-H2O]+ 150.091900 130.9
[M+HCOO]- 212.092841 157.4
[M+CH3COO]- 226.108491 178.2
[M+Na-2H]- 188.069306 140.1
[M]+ 167.09409142 132.4
[M]- 167.09518858 132.4
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