CID 16781678

65826-97-3

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

CC(C)(C)C1=CC2=C(C=C1)NCC2

InChI

InChI=1S/C12H17N/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11/h4-5,8,13H,6-7H2,1-3H3

InChIKey

DCWWFXGCBMZVFC-UHFFFAOYSA-N

Compound name

5-tert-butyl-2,3-dihydro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 175.1361 Da
Monoisotopic Mass: 3.6
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]+	176.14338	141.5
[M+Na]+	198.12532	149.2
[M-H]-	174.12882	143.3
[M+NH4]+	193.16992	163.1
[M+K]+	214.09926	145.5
[M+H-H2O]+	158.13336	136.2
[M+HCOO]-	220.13430	160.0
[M+CH3COO]-	234.14995	178.9
[M+Na-2H]-	196.11077	147.3
[M]+	175.13555	139.1
[M]-	175.13665	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe