CID 5288002

2,3,6a,7,8,9-hexahydro-11h-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

Structural Information

Molecular Formula
C13H13NO4
SMILES
C1C[C@@H]2N(C1)C(=O)C3=CC4=C(C=C3O2)OCCO4
InChI
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
InChIKey
RQEPVMAYUINZRE-GFCCVEGCSA-N
Compound name
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-trien-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

123
Patents

247.08446 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 149.1
[M+Na]+ 270.07368 156.9
[M-H]- 246.07718 155.2
[M+NH4]+ 265.11828 165.6
[M+K]+ 286.04762 157.0
[M+H-H2O]+ 230.08172 142.6
[M+HCOO]- 292.08266 161.9
[M+CH3COO]- 306.09831 161.2
[M+Na-2H]- 268.05913 156.0
[M]+ 247.08391 148.7
[M]- 247.08501 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.