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 187.5
[M+Na]+ 374.16009 195.4
[M-H]- 350.16359 191.6
[M+NH4]+ 369.20469 199.9
[M+K]+ 390.13403 188.6
[M+H-H2O]+ 334.16813 181.9
[M+HCOO]- 396.16907 200.3
[M+CH3COO]- 410.18472 209.7
[M+Na-2H]- 372.14554 193.6
[M]+ 351.17032 185.7
[M]- 351.17142 185.7
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.