CID 26886

Trabuton

Structural Information

Molecular Formula

C₂₁H₂₃NO

SMILES

C1CN(CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H23NO/c23-21(20-10-5-2-6-11-20)12-7-15-22-16-13-19(14-17-22)18-8-3-1-4-9-18/h1-6,8-11,13H,7,12,14-17H2

InChIKey

UOCDNTOJCMKTQT-UHFFFAOYSA-N

Compound name

1-phenyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.17798 Da
Monoisotopic Mass: 4.5
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]+	306.185256	175.0
[M+Na]+	328.167198	178.5
[M-H]-	304.170704	181.7
[M+NH4]+	323.211803	187.3
[M+K]+	344.141138	172.9
[M+H-H2O]+	288.175240	164.5
[M+HCOO]-	350.176181	193.4
[M+CH3COO]-	364.191831	184.3
[M+Na-2H]-	326.152646	177.7
[M]+	305.17743142	171.7
[M]-	305.17852858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe