CID 21725394

Chalciporone

Structural Information

Molecular Formula

C₁₆H₂₁NO

SMILES

CCC(=O)CC/C=C/C=C/C1=NC(C=CC=C1)C

InChI

InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-12,14H,3,7,13H2,1-2H3/b5-4+,11-6+

InChIKey

YHYHJUHRELVMJW-LJIKRCSCSA-N

Compound name

(6E,8E)-9-(2-methyl-2H-azepin-7-yl)nona-6,8-dien-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 243.16231 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]+	244.169586	153.5
[M+Na]+	266.151528	158.0
[M-H]-	242.155034	156.2
[M+NH4]+	261.196133	168.8
[M+K]+	282.125468	158.4
[M+H-H2O]+	226.159570	146.9
[M+HCOO]-	288.160511	173.7
[M+CH3COO]-	302.176161	196.1
[M+Na-2H]-	264.136976	156.3
[M]+	243.16176142	152.3
[M]-	243.16285858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe