CID 607684

7,11-dinitro-3-oxatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Structural Information

Molecular Formula
C12H4N2O7
SMILES
C1=C2C=C(C=C3C2=C(C=C1[N+](=O)[O-])C(=O)OC3=O)[N+](=O)[O-]
InChI
InChI=1S/C12H4N2O7/c15-11-8-3-6(13(17)18)1-5-2-7(14(19)20)4-9(10(5)8)12(16)21-11/h1-4H
InChIKey
LHFDXTKVBLMYJH-UHFFFAOYSA-N
Compound name
7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

288.00186 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00914 156.2
[M+Na]+ 310.99108 163.0
[M-H]- 286.99458 161.9
[M+NH4]+ 306.03568 170.1
[M+K]+ 326.96502 154.0
[M+H-H2O]+ 270.99912 157.8
[M+HCOO]- 333.00006 177.2
[M+CH3COO]- 347.01571 192.1
[M+Na-2H]- 308.97653 168.0
[M]+ 288.00131 156.2
[M]- 288.00241 156.2
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