CID 191317

Proxibutene

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(=C)CN(C)C

InChI

InChI=1S/C22H27NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15H,2,5,16-17H2,1,3-4H3

InChIKey

QNYRJYLGBCLNFA-UHFFFAOYSA-N

Compound name

[3-[(dimethylamino)methyl]-1,2-diphenylbut-3-en-2-yl] propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 337.2042 Da
Monoisotopic Mass: 4.8
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]+	338.211476	184.7
[M+Na]+	360.193418	187.5
[M-H]-	336.196924	191.4
[M+NH4]+	355.238023	197.9
[M+K]+	376.167358	184.5
[M+H-H2O]+	320.201460	175.9
[M+HCOO]-	382.202401	205.1
[M+CH3COO]-	396.218051	218.0
[M+Na-2H]-	358.178866	186.5
[M]+	337.20365142	186.8
[M]-	337.20474858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe