CID 3062494

6h-1,3-dioxolo(4,5-h)imidazo(2,1-c)(1,4)benzodiazepine, 5,11-dihydro-

Structural Information

Molecular Formula
C12H11N3O2
SMILES
C1C2=NC=CN2CC3=CC4=C(C=C3N1)OCO4
InChI
InChI=1S/C12H11N3O2/c1-2-15-6-8-3-10-11(17-7-16-10)4-9(8)14-5-12(15)13-1/h1-4,14H,5-7H2
InChIKey
LEPAVKIGHTXSIB-UHFFFAOYSA-N
Compound name
13,15-dioxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,6,10,12(16)-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

229.08513 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.092406 145.2
[M+Na]+ 252.074348 154.3
[M-H]- 228.077854 149.5
[M+NH4]+ 247.118953 161.6
[M+K]+ 268.048288 153.9
[M+H-H2O]+ 212.082390 138.1
[M+HCOO]- 274.083331 159.9
[M+CH3COO]- 288.098981 157.1
[M+Na-2H]- 250.059796 151.1
[M]+ 229.08458142 143.0
[M]- 229.08567858 143.0
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

patents stripe