CID 92904

Indole-3-lactic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

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

InChI

InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)

InChIKey

XGILAAMKEQUXLS-UHFFFAOYSA-N

Compound name

2-hydroxy-3-(1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 104
References: 1796
Patents: 205.0739 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]+	206.08118	142.9
[M+Na]+	228.06312	151.0
[M-H]-	204.06662	142.7
[M+NH4]+	223.10772	161.3
[M+K]+	244.03706	147.1
[M+H-H2O]+	188.07116	137.3
[M+HCOO]-	250.07210	161.9
[M+CH3COO]-	264.08775	177.7
[M+Na-2H]-	226.04857	147.3
[M]+	205.07335	142.2
[M]-	205.07445	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe