CID 6140

L-phenylalanine

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

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

InChI

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

InChIKey

COLNVLDHVKWLRT-QMMMGPOBSA-N

Compound name

(2S)-2-amino-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 31234
References: 393811
Patents: 165.07898 Da
Monoisotopic Mass: -1.5
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]+	166.08626	135.1
[M+Na]+	188.06820	140.9
[M-H]-	164.07170	136.8
[M+NH4]+	183.11280	154.1
[M+K]+	204.04214	139.1
[M+H-H2O]+	148.07624	129.3
[M+HCOO]-	210.07718	157.2
[M+CH3COO]-	224.09283	177.8
[M+Na-2H]-	186.05365	139.5
[M]+	165.07843	132.2
[M]-	165.07953	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe