CID 41267

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

Structural Information

Molecular Formula
C21H23N2O3
SMILES
CCC1C(=O)NC2=CC=CC=C2C3=[N+]1CCC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C21H22N2O3/c1-4-17-21(24)22-16-8-6-5-7-14(16)20-15-12-19(26-3)18(25-2)11-13(15)9-10-23(17)20/h5-8,11-12,17H,4,9-10H2,1-3H3/p+1
InChIKey
NGPHJWDQXWOCGX-UHFFFAOYSA-O
Compound name
7-ethyl-12,13-dimethoxy-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

351.17087 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17815 183.6
[M+Na]+ 374.16009 198.2
[M+NH4]+ 369.20469 191.6
[M+K]+ 390.13403 192.0
[M-H]- 350.16359 187.3
[M+Na-2H]- 372.14554 187.8
[M]+ 351.17032 187.2
[M]- 351.17142 187.2
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.