CID 41268

Isoquino(2,1-d)(1,4)benzodiazepin-6(7h)-one, 5,9,10,14b-tetrahydro-12,13-dimethoxy-7-ethyl-

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CCC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C21H24N2O3/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/h5-8,11-12,17,20H,4,9-10H2,1-3H3,(H,22,24)
InChIKey
MJRBITKFRUYHCC-UHFFFAOYSA-N
Compound name
7-ethyl-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

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 184.8
[M+Na]+ 375.167898 192.2
[M-H]- 351.171404 188.2
[M+NH4]+ 370.212503 197.3
[M+K]+ 391.141838 190.4
[M+H-H2O]+ 335.175940 176.7
[M+HCOO]- 397.176881 196.6
[M+CH3COO]- 411.192531 193.4
[M+Na-2H]- 373.153346 187.8
[M]+ 352.17813142 182.8
[M]- 352.17922858 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.