CID 3053544

N-(4-phenylpiperazino)-1-methyl-5,6-dimethoxyisochroman dihydrochloride

Structural Information

Molecular Formula
C22H28N2O3
SMILES
COC1=C(C=C2C(OCCC2=C1)CN3CCN(CC3)C4=CC=CC=C4)OC
InChI
InChI=1S/C22H28N2O3/c1-25-20-14-17-8-13-27-22(19(17)15-21(20)26-2)16-23-9-11-24(12-10-23)18-6-4-3-5-7-18/h3-7,14-15,22H,8-13,16H2,1-2H3
InChIKey
BJKMQZFKPUMEIQ-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.21 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 192.1
[M+Na]+ 391.19922 206.7
[M+NH4]+ 386.24382 200.0
[M+K]+ 407.17316 198.1
[M-H]- 367.20272 199.4
[M+Na-2H]- 389.18467 198.8
[M]+ 368.20945 196.3
[M]- 368.21055 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.