CID 3062423

Phenylalanine, 3-hydroxy-alpha-1,2-propadienyl-

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C=C=C[C@](CC1=CC(=CC=C1)O)(C(=O)O)N

InChI

InChI=1S/C12H13NO3/c1-2-6-12(13,11(15)16)8-9-4-3-5-10(14)7-9/h3-7,14H,1,8,13H2,(H,15,16)/t12-/m0/s1

InChIKey

ITAYJDFGGIANBG-LBPRGKRZSA-N

Compound name

(2R)-2-amino-2-[(3-hydroxyphenyl)methyl]penta-3,4-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 219.08954 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]+	220.096816	149.0
[M+Na]+	242.078758	155.3
[M-H]-	218.082264	149.4
[M+NH4]+	237.123363	165.4
[M+K]+	258.052698	151.2
[M+H-H2O]+	202.086800	143.5
[M+HCOO]-	264.087741	168.6
[M+CH3COO]-	278.103391	184.8
[M+Na-2H]-	240.064206	152.6
[M]+	219.08899142	145.8
[M]-	219.09008858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe