CID 13271038

2-tert-butyl-3-methyl-1h-indole

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

CC1=C(NC2=CC=CC=C12)C(C)(C)C

InChI

InChI=1S/C13H17N/c1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4/h5-8,14H,1-4H3

InChIKey

HEBXIBZQLTVDFW-UHFFFAOYSA-N

Compound name

2-tert-butyl-3-methyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 187.1361 Da
Monoisotopic Mass: 4.1
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]+	188.14338	142.3
[M+Na]+	210.12532	156.1
[M+NH4]+	205.16992	151.6
[M+K]+	226.09926	150.8
[M-H]-	186.12882	144.2
[M+Na-2H]-	208.11077	149.0
[M]+	187.13555	145.0
[M]-	187.13665	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe