CID 116051

Ro 2-3765

Structural Information

Molecular Formula

C₂₃H₂₇NO₂

SMILES

CCN(CC)CCOC(=O)C(CC#C)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C23H27NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h1,7-16H,5-6,17-19H2,2-3H3

InChIKey

JAUDIQQSNPUYJZ-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2,2-diphenylpent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 349.2042 Da
Monoisotopic Mass: 3.8
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]+	350.211476	193.5
[M+Na]+	372.193418	199.1
[M-H]-	348.196924	197.3
[M+NH4]+	367.238023	204.3
[M+K]+	388.167358	192.9
[M+H-H2O]+	332.201460	178.4
[M+HCOO]-	394.202401	208.4
[M+CH3COO]-	408.218051	223.3
[M+Na-2H]-	370.178866	194.0
[M]+	349.20365142	190.2
[M]-	349.20474858	190.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.