CID 24265102

2172051-51-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

C1OC2=C(O1)C=C(C=C2)CC(CN)C(=O)O

InChI

InChI=1S/C11H13NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-2,4,8H,3,5-6,12H2,(H,13,14)

InChIKey

BTLMAFGMHHKSHH-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.08446 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]+	224.091736	148.8
[M+Na]+	246.073678	154.8
[M-H]-	222.077184	152.6
[M+NH4]+	241.118283	165.7
[M+K]+	262.047618	155.0
[M+H-H2O]+	206.081720	143.2
[M+HCOO]-	268.082661	167.8
[M+CH3COO]-	282.098311	187.5
[M+Na-2H]-	244.059126	153.2
[M]+	223.08391142	149.3
[M]-	223.08500858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe