CID 49613

2-(dimethylamino)-1-phenylethyl heptanoate

Structural Information

Molecular Formula
C17H27NO2
SMILES
CCCCCCC(=O)OC(CN(C)C)C1=CC=CC=C1
InChI
InChI=1S/C17H27NO2/c1-4-5-6-10-13-17(19)20-16(14-18(2)3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
InChIKey
KOONYQJEHOIRLU-UHFFFAOYSA-N
Compound name
[2-(dimethylamino)-1-phenylethyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.2042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.211476 171.6
[M+Na]+ 300.193418 174.6
[M-H]- 276.196924 175.2
[M+NH4]+ 295.238023 187.8
[M+K]+ 316.167358 173.5
[M+H-H2O]+ 260.201460 163.7
[M+HCOO]- 322.202401 193.6
[M+CH3COO]- 336.218051 207.9
[M+Na-2H]- 298.178866 172.4
[M]+ 277.20365142 175.7
[M]- 277.20474858 175.7
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.