CID 17827260

Schembl6487657

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CN1C=CC2=C1C=CC(=C2)CCC(=O)O

InChI

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

InChIKey

GKUYQCYUCLRPSP-UHFFFAOYSA-N

Compound name

3-(1-methylindol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
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	143.2
[M+Na]+	226.08386	153.1
[M-H]-	202.08736	145.8
[M+NH4]+	221.12846	163.6
[M+K]+	242.05780	149.5
[M+H-H2O]+	186.09190	137.1
[M+HCOO]-	248.09284	165.7
[M+CH3COO]-	262.10849	183.8
[M+Na-2H]-	224.06931	148.3
[M]+	203.09409	146.1
[M]-	203.09519	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe