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]+ 353.18596 184.8
[M+Na]+ 375.16790 192.2
[M-H]- 351.17140 188.2
[M+NH4]+ 370.21250 197.3
[M+K]+ 391.14184 190.4
[M+H-H2O]+ 335.17594 176.7
[M+HCOO]- 397.17688 196.6
[M+CH3COO]- 411.19253 193.4
[M+Na-2H]- 373.15335 187.8
[M]+ 352.17813 182.8
[M]- 352.17923 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.