CID 445694

Phenylalanine amide

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)N)N

InChI

InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

InChIKey

OBSIQMZKFXFYLV-QMMMGPOBSA-N

Compound name

(2S)-2-amino-3-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 4256
Patents: 164.09496 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.10224	135.9
[M+Na]+	187.08418	141.3
[M-H]-	163.08768	138.4
[M+NH4]+	182.12878	155.0
[M+K]+	203.05812	139.4
[M+H-H2O]+	147.09222	129.5
[M+HCOO]-	209.09316	159.6
[M+CH3COO]-	223.10881	182.7
[M+Na-2H]-	185.06963	139.9
[M]+	164.09441	131.6
[M]-	164.09551	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe