CID 54189

78329-98-3

Structural Information

Molecular Formula
C17H27NO3
SMILES
CCN(CC)CCCOCC1=CC=C(C=C1)C(=O)OCC
InChI
InChI=1S/C17H27NO3/c1-4-18(5-2)12-7-13-20-14-15-8-10-16(11-9-15)17(19)21-6-3/h8-11H,4-7,12-14H2,1-3H3
InChIKey
CDOVVMBHKJTQGY-UHFFFAOYSA-N
Compound name
ethyl 4-[3-(diethylamino)propoxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.206376 173.6
[M+Na]+ 316.188318 177.7
[M-H]- 292.191824 177.5
[M+NH4]+ 311.232923 189.4
[M+K]+ 332.162258 176.7
[M+H-H2O]+ 276.196360 165.6
[M+HCOO]- 338.197301 196.9
[M+CH3COO]- 352.212951 210.2
[M+Na-2H]- 314.173766 175.0
[M]+ 293.19855142 180.2
[M]- 293.19964858 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.