CID 50913

69844-12-8

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₄

SMILES

CCN(CC)COC(=O)C1=CC(=CC=C1)N2C(=O)C3C4CC(C3C2=O)C=C4

InChI

InChI=1S/C21H24N2O4/c1-3-22(4-2)12-27-21(26)15-6-5-7-16(11-15)23-19(24)17-13-8-9-14(10-13)18(17)20(23)25/h5-9,11,13-14,17-18H,3-4,10,12H2,1-2H3

InChIKey

ACVUVCRIUUCMBP-UHFFFAOYSA-N

Compound name

diethylaminomethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.1736 Da
Monoisotopic Mass: 2.5
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]+	369.180876	189.4
[M+Na]+	391.162818	195.7
[M-H]-	367.166324	196.9
[M+NH4]+	386.207423	208.6
[M+K]+	407.136758	192.8
[M+H-H2O]+	351.170860	183.7
[M+HCOO]-	413.171801	209.0
[M+CH3COO]-	427.187451	223.5
[M+Na-2H]-	389.148266	185.4
[M]+	368.17305142	194.3
[M]-	368.17414858	194.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.