CID 44376519

2138289-88-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2)C(CC(=O)O)CN

InChI

InChI=1S/C12H14N2O2/c13-6-8(5-12(15)16)10-7-14-11-4-2-1-3-9(10)11/h1-4,7-8,14H,5-6,13H2,(H,15,16)

InChIKey

OAUILGHHTGBUGY-UHFFFAOYSA-N

Compound name

4-amino-3-(1H-indol-3-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 218.10553 Da
Monoisotopic Mass: -1.4
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]+	219.11281	148.0
[M+Na]+	241.09475	155.3
[M-H]-	217.09825	148.4
[M+NH4]+	236.13935	166.0
[M+K]+	257.06869	151.1
[M+H-H2O]+	201.10279	141.6
[M+HCOO]-	263.10373	168.4
[M+CH3COO]-	277.11938	185.5
[M+Na-2H]-	239.08020	151.7
[M]+	218.10498	146.4
[M]-	218.10608	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe