CID 3062491

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

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1C2=CC3=C(C=C2N=CC4=NC=CN41)OCO3
InChI
InChI=1S/C12H9N3O2/c1-2-15-6-8-3-10-11(17-7-16-10)4-9(8)14-5-12(15)13-1/h1-5H,6-7H2
InChIKey
YCTXTESEFRCXGN-UHFFFAOYSA-N
Compound name
13,15-dioxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),4,6,8,10,12(16)-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 143.8
[M+Na]+ 250.058688 154.4
[M-H]- 226.062194 149.7
[M+NH4]+ 245.103293 161.0
[M+K]+ 266.032628 154.6
[M+H-H2O]+ 210.066730 136.7
[M+HCOO]- 272.067671 161.3
[M+CH3COO]- 286.083321 156.8
[M+Na-2H]- 248.044136 151.0
[M]+ 227.06892142 144.5
[M]- 227.07001858 144.5
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.