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]+ 260.12813 155.5
[M+Na]+ 282.11007 165.4
[M-H]- 258.11357 157.3
[M+NH4]+ 277.15467 174.5
[M+K]+ 298.08401 159.6
[M+H-H2O]+ 242.11811 142.9
[M+HCOO]- 304.11905 162.2
[M+CH3COO]- 318.13470 165.2
[M+Na-2H]- 280.09552 167.7
[M]+ 259.12030 155.2
[M]- 259.12140 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.