CID 38843

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

Structural Information

Molecular Formula
C20H22N2O3
SMILES
CC1C(=O)NC2=CC=CC=C2C3N1CCC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C20H22N2O3/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/h4-7,10-12,19H,8-9H2,1-3H3,(H,21,23)
InChIKey
YIXXWASCESMOPY-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-7-methyl-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

338.16306 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 180.2
[M+Na]+ 361.15228 192.4
[M+NH4]+ 356.19688 187.4
[M+K]+ 377.12622 186.2
[M-H]- 337.15578 182.3
[M+Na-2H]- 359.13773 183.1
[M]+ 338.16251 182.6
[M]- 338.16361 182.6
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.