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: 561
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	138.7
[M+Na]+	196.10967	148.5
[M-H]-	172.11317	141.3
[M+NH4]+	191.15427	160.6
[M+K]+	212.08361	144.4
[M+H-H2O]+	156.11771	133.4
[M+HCOO]-	218.11865	160.1
[M+CH3COO]-	232.13430	178.4
[M+Na-2H]-	194.09512	146.5
[M]+	173.11990	139.2
[M]-	173.12100	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe