CID 3053547

1-((3,4-dihydro-6,7-dimethoxy-1h-2-benzopyran-1-yl)methyl)-4-(2-methylphenyl)piperazine 2hcl

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CC1=CC=CC=C1N2CCN(CC2)CC3C4=CC(=C(C=C4CCO3)OC)OC
InChI
InChI=1S/C23H30N2O3/c1-17-6-4-5-7-20(17)25-11-9-24(10-12-25)16-23-19-15-22(27-3)21(26-2)14-18(19)8-13-28-23/h4-7,14-15,23H,8-13,16H2,1-3H3
InChIKey
ASJPZIIKIPIQGG-UHFFFAOYSA-N
Compound name
1-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-(2-methylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

382.22565 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.23293 196.6
[M+Na]+ 405.21487 211.4
[M+NH4]+ 400.25947 204.4
[M+K]+ 421.18881 202.8
[M-H]- 381.21837 204.0
[M+Na-2H]- 403.20032 202.9
[M]+ 382.22510 200.9
[M]- 382.22620 200.9
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

patents stripe