CID 38843

Isoquino(2,1-d)(1,4)benzodiazepin-6(7h)-one, 5,9,10,14b-tetrahydro-12,13-dimethoxy-7-methyl-

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₃

SMILES

CC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC

InChI

InChI=1S/C20H22N2O3/c1-12-20(23)21-16-7-5-4-6-14(16)19-15-11-18(25-3)17(24-2)10-13(15)8-9-22(12)19/h4-7,10-12,19H,8-9H2,1-3H3,(H,21,23)

InChIKey

YIXXWASCESMOPY-UHFFFAOYSA-N

Compound name

12,13-dimethoxy-7-methyl-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.16306 Da
Monoisotopic Mass: 2.8
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]+	339.170336	180.4
[M+Na]+	361.152278	188.2
[M-H]-	337.155784	184.0
[M+NH4]+	356.196883	193.5
[M+K]+	377.126218	186.7
[M+H-H2O]+	321.160320	172.5
[M+HCOO]-	383.161261	192.6
[M+CH3COO]-	397.176911	189.5
[M+Na-2H]-	359.137726	184.0
[M]+	338.16251142	178.2
[M]-	338.16360858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.