CID 18547

N-piperonylalanine

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CC(C(=O)O)NCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H13NO4/c1-7(11(13)14)12-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7,12H,5-6H2,1H3,(H,13,14)

InChIKey

LMYHQSMZZIZIOM-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 223.08446 Da
Monoisotopic Mass: -1.0
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]+	224.091736	148.3
[M+Na]+	246.073678	154.3
[M-H]-	222.077184	152.5
[M+NH4]+	241.118283	165.4
[M+K]+	262.047618	154.8
[M+H-H2O]+	206.081720	142.7
[M+HCOO]-	268.082661	167.9
[M+CH3COO]-	282.098311	188.1
[M+Na-2H]-	244.059126	153.7
[M]+	223.08391142	149.8
[M]-	223.08500858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe