CID 56586

93203-00-0

Structural Information

Molecular Formula
C21H20N2O2
SMILES
C1C(C2=C(C=CC(=C2)O)C(N1CC3=CC=CC=C3)C4=CC=NC=C4)O
InChI
InChI=1S/C21H20N2O2/c24-17-6-7-18-19(12-17)20(25)14-23(13-15-4-2-1-3-5-15)21(18)16-8-10-22-11-9-16/h1-12,20-21,24-25H,13-14H2
InChIKey
ZIXUVOCPFXBCCT-UHFFFAOYSA-N
Compound name
2-benzyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.15247 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15975 180.6
[M+Na]+ 355.14169 187.2
[M-H]- 331.14519 185.4
[M+NH4]+ 350.18629 190.6
[M+K]+ 371.11563 179.8
[M+H-H2O]+ 315.14973 169.6
[M+HCOO]- 377.15067 195.1
[M+CH3COO]- 391.16632 189.2
[M+Na-2H]- 353.12714 184.6
[M]+ 332.15192 176.7
[M]- 332.15302 176.7
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.