CID 3126952

86704-55-4

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC1=CC2=CC=CC=C2N1CC(=O)O

InChI

InChI=1S/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)

InChIKey

MGICLRNAZXDKAT-UHFFFAOYSA-N

Compound name

2-(2-methylindol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 189.07898 Da
Monoisotopic Mass: 2.5
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]+	190.08626	138.4
[M+Na]+	212.06820	148.7
[M-H]-	188.07170	141.2
[M+NH4]+	207.11280	159.4
[M+K]+	228.04214	145.4
[M+H-H2O]+	172.07624	132.6
[M+HCOO]-	234.07718	161.3
[M+CH3COO]-	248.09283	180.8
[M+Na-2H]-	210.05365	144.1
[M]+	189.07843	141.0
[M]-	189.07953	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe