CID 54555

80276-07-9

Structural Information

Molecular Formula

C₂₀H₁₉NO₂

SMILES

CN1CCC=C2C1C(C3=CC=CC=C23)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3

InChIKey

LAGBOONPWAKBAV-UHFFFAOYSA-N

Compound name

(1-methyl-2,3,9,9a-tetrahydroindeno[2,3-b]pyridin-9-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.14157 Da
Monoisotopic Mass: 3.3
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]+	306.148846	172.4
[M+Na]+	328.130788	179.5
[M-H]-	304.134294	179.2
[M+NH4]+	323.175393	189.4
[M+K]+	344.104728	174.2
[M+H-H2O]+	288.138830	163.7
[M+HCOO]-	350.139771	190.3
[M+CH3COO]-	364.155421	183.2
[M+Na-2H]-	326.116236	174.9
[M]+	305.14102142	171.8
[M]-	305.14211858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.