CID 2312

Bencyclane

Structural Information

Molecular Formula

C₁₉H₃₁NO

SMILES

CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2

InChI

InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3

InChIKey

FYJJXENSONZJRG-UHFFFAOYSA-N

Compound name

3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 162
References: 5814
Patents: 289.24057 Da
Monoisotopic Mass: 4.6
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]+	290.24785	171.1
[M+Na]+	312.22979	171.2
[M-H]-	288.23329	178.0
[M+NH4]+	307.27439	187.0
[M+K]+	328.20373	172.9
[M+H-H2O]+	272.23783	163.7
[M+HCOO]-	334.23877	190.4
[M+CH3COO]-	348.25442	208.1
[M+Na-2H]-	310.21524	173.6
[M]+	289.24002	166.7
[M]-	289.24112	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe