CID 12355667

3-tert-butyl-1h-indole

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

CC(C)(C)C1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H15N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3

InChIKey

XGXRTERXPBWVFW-UHFFFAOYSA-N

Compound name

3-tert-butyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 508
Patents: 173.12045 Da
Monoisotopic Mass: 3.9
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]+	174.12773	137.9
[M+Na]+	196.10967	151.5
[M+NH4]+	191.15427	147.4
[M+K]+	212.08361	146.2
[M-H]-	172.11317	139.8
[M+Na-2H]-	194.09512	145.1
[M]+	173.11990	140.5
[M]-	173.12100	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe