CID 45492

63937-57-5

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₄

SMILES

CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C20H24N2O4/c1-21-11-10-15-12-19(25-2)20(26-3)13-17(15)18(21)9-6-14-4-7-16(8-5-14)22(23)24/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3

InChIKey

AWDKLHCXDUACLM-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 356.1736 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.180876	186.2
[M+Na]+	379.162818	191.6
[M-H]-	355.166324	192.0
[M+NH4]+	374.207423	197.8
[M+K]+	395.136758	183.7
[M+H-H2O]+	339.170860	180.9
[M+HCOO]-	401.171801	205.1
[M+CH3COO]-	415.187451	212.5
[M+Na-2H]-	377.148266	190.1
[M]+	356.17305142	187.0
[M]-	356.17414858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe