CID 104681262

2243516-13-2

Structural Information

Molecular Formula

C₁₃H₁₉NO₃

SMILES

COC1=CC=C(C=C1)CC(CCCN)C(=O)O

InChI

InChI=1S/C13H19NO3/c1-17-12-6-4-10(5-7-12)9-11(13(15)16)3-2-8-14/h4-7,11H,2-3,8-9,14H2,1H3,(H,15,16)

InChIKey

QKNFULJIXKSMBM-UHFFFAOYSA-N

Compound name

5-amino-2-[(4-methoxyphenyl)methyl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.13649 Da
Monoisotopic Mass: -0.8
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]+	238.143766	156.1
[M+Na]+	260.125708	161.0
[M-H]-	236.129214	157.3
[M+NH4]+	255.170313	172.4
[M+K]+	276.099648	158.8
[M+H-H2O]+	220.133750	149.4
[M+HCOO]-	282.134691	177.0
[M+CH3COO]-	296.150341	193.2
[M+Na-2H]-	258.111156	157.6
[M]+	237.13594142	156.5
[M]-	237.13703858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.