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]+ 325.15468 175.3
[M+Na]+ 347.13662 182.8
[M-H]- 323.14012 178.8
[M+NH4]+ 342.18122 188.8
[M+K]+ 363.11056 181.3
[M+H-H2O]+ 307.14466 167.5
[M+HCOO]- 369.14560 187.9
[M+CH3COO]- 383.16125 184.6
[M+Na-2H]- 345.12207 180.2
[M]+ 324.14685 172.4
[M]- 324.14795 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.