CID 389846

Nsc686478

Structural Information

Molecular Formula
C12H10N2O4
SMILES
C1C2CC34CC5(C2=NOC5=O)CC1C3=NOC4=O
InChI
InChI=1S/C12H10N2O4/c15-9-11-2-5-1-6(8(11)14-17-9)3-12(4-11)7(5)13-18-10(12)16/h5-6H,1-4H2
InChIKey
TVSFAFGQDBXMHP-UHFFFAOYSA-N
Compound name
5,13-dioxa-6,12-diazapentacyclo[6.6.1.13,10.01,11.03,7]hexadeca-6,11-diene-4,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

246.06406 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07134 138.2
[M+Na]+ 269.05328 145.8
[M-H]- 245.05678 138.9
[M+NH4]+ 264.09788 162.9
[M+K]+ 285.02722 144.5
[M+H-H2O]+ 229.06132 130.6
[M+HCOO]- 291.06226 145.7
[M+CH3COO]- 305.07791 149.6
[M+Na-2H]- 267.03873 147.9
[M]+ 246.06351 143.2
[M]- 246.06461 143.2
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.