CID 56693

93638-04-1

Structural Information

Molecular Formula
C18H21NO3
SMILES
COC1=CC=C(C=C1)C(CCC2=CC3=C(C=C2)OCCO3)N
InChI
InChI=1S/C18H21NO3/c1-20-15-6-4-14(5-7-15)16(19)8-2-13-3-9-17-18(12-13)22-11-10-21-17/h3-7,9,12,16H,2,8,10-11,19H2,1H3
InChIKey
CNCCAOFHIVOLKW-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.9
[M+Na]+ 322.14135 176.9
[M-H]- 298.14485 179.4
[M+NH4]+ 317.18595 184.4
[M+K]+ 338.11529 175.6
[M+H-H2O]+ 282.14939 163.2
[M+HCOO]- 344.15033 189.8
[M+CH3COO]- 358.16598 206.4
[M+Na-2H]- 320.12680 177.0
[M]+ 299.15158 172.1
[M]- 299.15268 172.1
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.