CID 90448

24297-59-4

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C1=CC=C2C(=C1)C=CN2CC(=O)O

InChI

InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)

InChIKey

WQJFIWXYPKYBTO-UHFFFAOYSA-N

Compound name

2-indol-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 994
Patents: 175.06332 Da
Monoisotopic Mass: 2.4
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]+	176.07060	134.0
[M+Na]+	198.05254	143.9
[M-H]-	174.05604	136.6
[M+NH4]+	193.09714	155.2
[M+K]+	214.02648	140.8
[M+H-H2O]+	158.06058	128.1
[M+HCOO]-	220.06152	157.2
[M+CH3COO]-	234.07717	176.6
[M+Na-2H]-	196.03799	141.0
[M]+	175.06277	135.9
[M]-	175.06387	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe