CID 203937

Brn 2749435

Structural Information

Molecular Formula

C₁₅H₂₃N₃O₂

SMILES

CCN(CC)CCNC1=CC=C(C=CC1=O)NC(=O)C

InChI

InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-14-8-6-13(17-12(3)19)7-9-15(14)20/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)

InChIKey

KNJFDLWTZVNZQZ-UHFFFAOYSA-N

Compound name

N-[4-[2-(diethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.17902 Da
Monoisotopic Mass: 1.5
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]+	278.186296	164.4
[M+Na]+	300.168238	167.2
[M-H]-	276.171744	170.3
[M+NH4]+	295.212843	179.4
[M+K]+	316.142178	171.6
[M+H-H2O]+	260.176280	156.9
[M+HCOO]-	322.177221	189.3
[M+CH3COO]-	336.192871	212.6
[M+Na-2H]-	298.153686	166.6
[M]+	277.17847142	163.7
[M]-	277.17956858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.