CID 52433

Wv 835

Structural Information

Molecular Formula

C₂₁H₂₇NO₃

SMILES

CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCCN(C)C

InChI

InChI=1S/C21H27NO3/c1-15(2)18-14-19(25-21(23)17-9-7-6-8-10-17)16(3)13-20(18)24-12-11-22(4)5/h6-10,13-15H,11-12H2,1-5H3

InChIKey

COMSPRHLOPDHLM-UHFFFAOYSA-N

Compound name

[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 341.1991 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]+	342.206376	184.4
[M+Na]+	364.188318	189.5
[M-H]-	340.191824	192.1
[M+NH4]+	359.232923	198.2
[M+K]+	380.162258	187.7
[M+H-H2O]+	324.196360	175.4
[M+HCOO]-	386.197301	206.7
[M+CH3COO]-	400.212951	221.1
[M+Na-2H]-	362.173766	183.8
[M]+	341.19855142	189.9
[M]-	341.19964858	189.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe