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]+ 288.15941 163.6
[M+Na]+ 310.14135 172.7
[M-H]- 286.14485 165.0
[M+NH4]+ 305.18595 181.6
[M+K]+ 326.11529 166.5
[M+H-H2O]+ 270.14939 150.7
[M+HCOO]- 332.15033 169.7
[M+CH3COO]- 346.16598 172.5
[M+Na-2H]- 308.12680 174.9
[M]+ 287.15158 163.8
[M]- 287.15268 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.