CID 344600

7479-20-1

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CN1C=C(C2=CC=CC=C21)CCC(=O)O

InChI

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

InChIKey

VVKVBQDZJLGAFG-UHFFFAOYSA-N

Compound name

3-(1-methylindol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 90
Patents: 203.09464 Da
Monoisotopic Mass: 1.8
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	143.4
[M+Na]+	226.08386	156.4
[M+NH4]+	221.12846	151.5
[M+K]+	242.05780	151.9
[M-H]-	202.08736	144.5
[M+Na-2H]-	224.06931	149.0
[M]+	203.09409	145.5
[M]-	203.09519	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe