CID 59339

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

Structural Information

Molecular Formula
C19H19N3O5
SMILES
COC1=C(C=C2C3C4=CC=CC=C4NC(=O)CN3CC(C2=C1)[N+](=O)[O-])OC
InChI
InChI=1S/C19H19N3O5/c1-26-16-7-12-13(8-17(16)27-2)19-11-5-3-4-6-14(11)20-18(23)10-21(19)9-15(12)22(24)25/h3-8,15,19H,9-10H2,1-2H3,(H,20,23)
InChIKey
SBINZOJZCCZFNB-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-10-nitro-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

369.13248 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13976 185.4
[M+Na]+ 392.12170 191.1
[M-H]- 368.12520 189.0
[M+NH4]+ 387.16630 195.9
[M+K]+ 408.09564 187.3
[M+H-H2O]+ 352.12974 181.1
[M+HCOO]- 414.13068 198.6
[M+CH3COO]- 428.14633 212.5
[M+Na-2H]- 390.10715 191.7
[M]+ 369.13193 181.5
[M]- 369.13303 181.5
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.