CID 41265

5h-isoquino(2,1-d)(1,4)benzodiazepin-8-ium, 6,7,9,10-tetrahydro-12,13-dimethoxy-7-methyl-6-oxo-, bromide

Structural Information

Molecular Formula
C20H21N2O3
SMILES
CC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C20H20N2O3/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/h4-7,10-12H,8-9H2,1-3H3/p+1
InChIKey
ZEBITMVGEOZYTL-UHFFFAOYSA-O
Compound name
12,13-dimethoxy-7-methyl-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1552 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16248 179.2
[M+Na]+ 360.14442 194.0
[M+NH4]+ 355.18902 187.4
[M+K]+ 376.11836 188.0
[M-H]- 336.14792 183.0
[M+Na-2H]- 358.12987 183.7
[M]+ 337.15465 182.8
[M]- 337.15575 182.8
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.