CID 56689

1,4-benzodioxin-6-propanamine, 2,3-dihydro-alpha-(4-chlorophenyl)-, hydrochloride

Structural Information

Molecular Formula
C17H18ClNO2
SMILES
C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C17H18ClNO2/c18-14-5-3-13(4-6-14)15(19)7-1-12-2-8-16-17(11-12)21-10-9-20-16/h2-6,8,11,15H,1,7,9-10,19H2
InChIKey
ZBBGGJJSYSHQJM-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1026 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.109876 171.7
[M+Na]+ 326.091818 178.1
[M-H]- 302.095324 179.1
[M+NH4]+ 321.136423 185.1
[M+K]+ 342.065758 174.7
[M+H-H2O]+ 286.099860 164.1
[M+HCOO]- 348.100801 185.2
[M+CH3COO]- 362.116451 182.3
[M+Na-2H]- 324.077266 176.7
[M]+ 303.10205142 172.6
[M]- 303.10314858 172.6
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.