CID 3077355

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

Structural Information

Molecular Formula
C15H17NO3
SMILES
CN(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C15H17NO3/c1-4-12-5-7-13(8-6-12)15-17-9-14(10-18-15,11-19-15)16(2)3/h1,5-8H,9-11H2,2-3H3
InChIKey
FTEDRBQFOLSRLC-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)-N,N-dimethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12085 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.128126 155.5
[M+Na]+ 282.110068 165.4
[M-H]- 258.113574 157.3
[M+NH4]+ 277.154673 174.5
[M+K]+ 298.084008 159.6
[M+H-H2O]+ 242.118110 142.9
[M+HCOO]- 304.119051 162.2
[M+CH3COO]- 318.134701 165.2
[M+Na-2H]- 280.095516 167.7
[M]+ 259.12030142 155.2
[M]- 259.12139858 155.2
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.