CID 3053548

Brn 0844422

Structural Information

Molecular Formula
C23H30N2O3
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CC3C4=C(CCO3)C(=C(C=C4)OC)OC
InChI
InChI=1S/C23H30N2O3/c1-17-5-4-6-18(15-17)25-12-10-24(11-13-25)16-22-19-7-8-21(26-2)23(27-3)20(19)9-14-28-22/h4-8,15,22H,9-14,16H2,1-3H3
InChIKey
ZPVBUYVEWAXSLE-UHFFFAOYSA-N
Compound name
1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-(3-methylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 197.2
[M+Na]+ 405.21487 201.6
[M-H]- 381.21837 204.1
[M+NH4]+ 400.25947 205.2
[M+K]+ 421.18881 197.8
[M+H-H2O]+ 365.22291 184.9
[M+HCOO]- 427.22385 208.9
[M+CH3COO]- 441.23950 204.8
[M+Na-2H]- 403.20032 197.4
[M]+ 382.22510 195.6
[M]- 382.22620 195.6
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.