CID 58094

Beta-tropylethylamine

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CCNC1C=CC=CC=C1

InChI

InChI=1S/C9H13N/c1-2-10-9-7-5-3-4-6-8-9/h3-10H,2H2,1H3

InChIKey

LRYGNYAUDCTGFE-UHFFFAOYSA-N

Compound name

N-ethylcyclohepta-2,4,6-trien-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 135.1048 Da
Monoisotopic Mass: 2.2
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]+	136.11208	124.2
[M+Na]+	158.09402	128.8
[M-H]-	134.09752	128.8
[M+NH4]+	153.13862	144.3
[M+K]+	174.06796	131.7
[M+H-H2O]+	118.10206	119.4
[M+HCOO]-	180.10300	148.8
[M+CH3COO]-	194.11865	178.4
[M+Na-2H]-	156.07947	132.4
[M]+	135.10425	120.3
[M]-	135.10535	120.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.