CID 45614

Ap 52

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCCC1(C2=C(C=CC(=C2)C)OC1=O)CCN(CC)CC
InChI
InChI=1S/C18H27NO2/c1-5-10-18(11-12-19(6-2)7-3)15-13-14(4)8-9-16(15)21-17(18)20/h8-9,13H,5-7,10-12H2,1-4H3
InChIKey
SPMKNHOMAKRVKK-UHFFFAOYSA-N
Compound name
3-[2-(diethylamino)ethyl]-5-methyl-3-propyl-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 171.0
[M+Na]+ 312.19342 178.2
[M-H]- 288.19692 177.2
[M+NH4]+ 307.23802 191.2
[M+K]+ 328.16736 176.5
[M+H-H2O]+ 272.20146 165.1
[M+HCOO]- 334.20240 192.9
[M+CH3COO]- 348.21805 210.6
[M+Na-2H]- 310.17887 173.8
[M]+ 289.20365 176.9
[M]- 289.20475 176.9
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.