CID 15153225

3,3-diethyl-2,3-dihydro-1h-indole

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

CCC1(CNC2=CC=CC=C21)CC

InChI

InChI=1S/C12H17N/c1-3-12(4-2)9-13-11-8-6-5-7-10(11)12/h5-8,13H,3-4,9H2,1-2H3

InChIKey

VSAJILQTDDOIET-UHFFFAOYSA-N

Compound name

3,3-diethyl-1,2-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 175.1361 Da
Monoisotopic Mass: 3.5
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	140.3
[M+Na]+	198.12532	148.5
[M-H]-	174.12882	142.1
[M+NH4]+	193.16992	163.7
[M+K]+	214.09926	144.5
[M+H-H2O]+	158.13336	134.7
[M+HCOO]-	220.13430	160.4
[M+CH3COO]-	234.14995	178.8
[M+Na-2H]-	196.11077	146.4
[M]+	175.13555	138.7
[M]-	175.13665	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe