CID 38842

Brn 0706257

Structural Information

Molecular Formula
C19H20N2O3
SMILES
COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CCC2=C1)OC
InChI
InChI=1S/C19H20N2O3/c1-23-16-9-12-7-8-21-11-18(22)20-15-6-4-3-5-13(15)19(21)14(12)10-17(16)24-2/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22)
InChIKey
LZRKPTHNNRMZMS-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-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

3
References

0
Patents

324.1474 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.154676 175.3
[M+Na]+ 347.136618 182.8
[M-H]- 323.140124 178.8
[M+NH4]+ 342.181223 188.8
[M+K]+ 363.110558 181.3
[M+H-H2O]+ 307.144660 167.5
[M+HCOO]- 369.145601 187.9
[M+CH3COO]- 383.161251 184.6
[M+Na-2H]- 345.122066 180.2
[M]+ 324.14685142 172.4
[M]- 324.14794858 172.4
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

No patent data available for this compound.