CID 65630

Benzoclidine

Structural Information

Molecular Formula

C₁₄H₁₇NO₂

SMILES

C1CN2CCC1C(C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2

InChIKey

AHKAOMZZTQULDS-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 188
Patents: 231.12593 Da
Monoisotopic Mass: 2.4
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]+	232.133206	148.8
[M+Na]+	254.115148	151.8
[M-H]-	230.118654	146.8
[M+NH4]+	249.159753	169.2
[M+K]+	270.089088	149.1
[M+H-H2O]+	214.123190	141.6
[M+HCOO]-	276.124131	159.1
[M+CH3COO]-	290.139781	158.2
[M+Na-2H]-	252.100596	159.0
[M]+	231.12538142	149.0
[M]-	231.12647858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe