CID 18320755

1-propyl-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCCN1C=C(C2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C12H13NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h3-6,8H,2,7H2,1H3,(H,14,15)

InChIKey

BKSKGOOUSZXLEC-UHFFFAOYSA-N

Compound name

1-propylindole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 203.09464 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]+	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