CID 49613

67227-07-0

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]+ 278.21148 171.6
[M+Na]+ 300.19342 174.6
[M-H]- 276.19692 175.2
[M+NH4]+ 295.23802 187.8
[M+K]+ 316.16736 173.5
[M+H-H2O]+ 260.20146 163.7
[M+HCOO]- 322.20240 193.6
[M+CH3COO]- 336.21805 207.9
[M+Na-2H]- 298.17887 172.4
[M]+ 277.20365 175.7
[M]- 277.20475 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.