CID 18669095

7394-79-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC1=CC2=C(C=C1)NC=C2CCC(=O)O

InChI

InChI=1S/C12H13NO2/c1-8-2-4-11-10(6-8)9(7-13-11)3-5-12(14)15/h2,4,6-7,13H,3,5H2,1H3,(H,14,15)

InChIKey

AKIUYHHBFACIEZ-UHFFFAOYSA-N

Compound name

3-(5-methyl-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 203.09464 Da
Monoisotopic Mass: 2.1
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]+	204.10192	143.7
[M+Na]+	226.08386	153.1
[M-H]-	202.08736	145.0
[M+NH4]+	221.12846	163.4
[M+K]+	242.05780	148.7
[M+H-H2O]+	186.09190	138.0
[M+HCOO]-	248.09284	164.7
[M+CH3COO]-	262.10849	181.3
[M+Na-2H]-	224.06931	148.4
[M]+	203.09409	144.8
[M]-	203.09519	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe