CID 52294

Brn 2810061

Structural Information

Molecular Formula

C₁₇H₂₇NO₃

SMILES

CCCCOC1=CC=CC=C1C(=O)OCCN(CC)CC

InChI

InChI=1S/C17H27NO3/c1-4-7-13-20-16-11-9-8-10-15(16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3

InChIKey

KHYMHBOHKZSTSM-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-butoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.1991 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]+	294.20638	173.6
[M+Na]+	316.18832	177.7
[M-H]-	292.19182	177.5
[M+NH4]+	311.23292	189.4
[M+K]+	332.16226	176.7
[M+H-H2O]+	276.19636	165.6
[M+HCOO]-	338.19730	196.9
[M+CH3COO]-	352.21295	210.2
[M+Na-2H]-	314.17377	175.0
[M]+	293.19855	180.2
[M]-	293.19965	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe