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]+ 369.217276 191.8
[M+Na]+ 391.199218 195.8
[M-H]- 367.202724 198.5
[M+NH4]+ 386.243823 200.1
[M+K]+ 407.173158 192.1
[M+H-H2O]+ 351.207260 179.5
[M+HCOO]- 413.208201 203.9
[M+CH3COO]- 427.223851 199.5
[M+Na-2H]- 389.184666 193.3
[M]+ 368.20945142 189.5
[M]- 368.21054858 189.5
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.