CID 3069790

Tropyl 3,5-dimethoxybenzoate

Structural Information

Molecular Formula

C₁₇H₂₃NO₄

SMILES

CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)OC)OC

InChI

InChI=1S/C17H23NO4/c1-18-12-4-5-13(18)9-16(8-12)22-17(19)11-6-14(20-2)10-15(7-11)21-3/h6-7,10,12-13,16H,4-5,8-9H2,1-3H3

InChIKey

QTLOKEVDMMEARP-UHFFFAOYSA-N

Compound name

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 305.16272 Da
Monoisotopic Mass: 2.9
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]+	306.169996	171.7
[M+Na]+	328.151938	177.7
[M-H]-	304.155444	176.0
[M+NH4]+	323.196543	188.8
[M+K]+	344.125878	175.5
[M+H-H2O]+	288.159980	164.4
[M+HCOO]-	350.160921	188.2
[M+CH3COO]-	364.176571	206.0
[M+Na-2H]-	326.137386	171.8
[M]+	305.16217142	174.0
[M]-	305.16326858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe