CID 3454683

1-pentylindole

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

CCCCCN1C=CC2=CC=CC=C21

InChI

InChI=1S/C13H17N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,7-9,11H,2-3,6,10H2,1H3

InChIKey

QWLCOOAYMQWDPR-UHFFFAOYSA-N

Compound name

1-pentylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 187.1361 Da
Monoisotopic Mass: 4.4
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]+	188.14338	141.8
[M+Na]+	210.12532	151.0
[M-H]-	186.12882	145.1
[M+NH4]+	205.16992	163.6
[M+K]+	226.09926	147.1
[M+H-H2O]+	170.13336	135.2
[M+HCOO]-	232.13430	165.9
[M+CH3COO]-	246.14995	184.4
[M+Na-2H]-	208.11077	148.7
[M]+	187.13555	145.0
[M]-	187.13665	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe