CID 3077356

N,n-diethyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo(2.2.2)octan-4-amine

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCN(CC)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C17H21NO3/c1-4-14-7-9-15(10-8-14)17-19-11-16(12-20-17,13-21-17)18(5-2)6-3/h1,7-10H,5-6,11-13H2,2-3H3
InChIKey
YRWUMRCNINUFLN-UHFFFAOYSA-N
Compound name
N,N-diethyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 163.6
[M+Na]+ 310.141348 172.7
[M-H]- 286.144854 165.0
[M+NH4]+ 305.185953 181.6
[M+K]+ 326.115288 166.5
[M+H-H2O]+ 270.149390 150.7
[M+HCOO]- 332.150331 169.7
[M+CH3COO]- 346.165981 172.5
[M+Na-2H]- 308.126796 174.9
[M]+ 287.15158142 163.8
[M]- 287.15267858 163.8
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.