CID 3076213

6-(1-(methylamino)-3-phenylpropyl)-1,4-benzodioxane hydrochloride

Structural Information

Molecular Formula
C18H21NO2
SMILES
CNC(CCC1=CC=CC=C1)C2=CC3=C(C=C2)OCCO3
InChI
InChI=1S/C18H21NO2/c1-19-16(9-7-14-5-3-2-4-6-14)15-8-10-17-18(13-15)21-12-11-20-17/h2-6,8,10,13,16,19H,7,9,11-12H2,1H3
InChIKey
XHOSXLJHOLITFB-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 167.5
[M+Na]+ 306.14645 171.7
[M-H]- 282.14995 175.1
[M+NH4]+ 301.19105 180.7
[M+K]+ 322.12039 170.1
[M+H-H2O]+ 266.15449 158.9
[M+HCOO]- 328.15543 186.0
[M+CH3COO]- 342.17108 178.1
[M+Na-2H]- 304.13190 174.4
[M]+ 283.15668 166.9
[M]- 283.15778 166.9
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.