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 183.0
[M+Na]+ 360.14442 191.4
[M-H]- 336.14792 187.3
[M+NH4]+ 355.18902 195.9
[M+K]+ 376.11836 184.7
[M+H-H2O]+ 320.15246 177.6
[M+HCOO]- 382.15340 196.2
[M+CH3COO]- 396.16905 206.9
[M+Na-2H]- 358.12987 189.6
[M]+ 337.15465 180.9
[M]- 337.15575 180.9
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.