CID 48840

2-(1-neopentylaminoethyl)-1,4-benzodioxane

Structural Information

Molecular Formula
C15H23NO2
SMILES
CC(C1COC2=CC=CC=C2O1)NCC(C)(C)C
InChI
InChI=1S/C15H23NO2/c1-11(16-10-15(2,3)4)14-9-17-12-7-5-6-8-13(12)18-14/h5-8,11,14,16H,9-10H2,1-4H3
InChIKey
JPDSUSRTWKLSDJ-UHFFFAOYSA-N
Compound name
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2,2-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.17288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.18016 160.7
[M+Na]+ 272.16210 165.4
[M-H]- 248.16560 165.7
[M+NH4]+ 267.20670 176.2
[M+K]+ 288.13604 165.6
[M+H-H2O]+ 232.17014 154.3
[M+HCOO]- 294.17108 177.3
[M+CH3COO]- 308.18673 198.4
[M+Na-2H]- 270.14755 167.8
[M]+ 249.17233 161.3
[M]- 249.17343 161.3
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.