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]+ 228.07675 143.8
[M+Na]+ 250.05869 154.4
[M-H]- 226.06219 149.7
[M+NH4]+ 245.10329 161.0
[M+K]+ 266.03263 154.6
[M+H-H2O]+ 210.06673 136.7
[M+HCOO]- 272.06767 161.3
[M+CH3COO]- 286.08332 156.8
[M+Na-2H]- 248.04414 151.0
[M]+ 227.06892 144.5
[M]- 227.07002 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.