CID 56689

93638-02-9

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]+ 304.10988 171.7
[M+Na]+ 326.09182 178.1
[M-H]- 302.09532 179.1
[M+NH4]+ 321.13642 185.1
[M+K]+ 342.06576 174.7
[M+H-H2O]+ 286.09986 164.1
[M+HCOO]- 348.10080 185.2
[M+CH3COO]- 362.11645 182.3
[M+Na-2H]- 324.07727 176.7
[M]+ 303.10205 172.6
[M]- 303.10315 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.