CID 337107

80030-73-5

Structural Information

Molecular Formula
C10H6N6O6
SMILES
CC1=NN2C(=C1[N+](=O)[O-])C(=O)N3C(=C(C(=N3)C)[N+](=O)[O-])C2=O
InChI
InChI=1S/C10H6N6O6/c1-3-5(15(19)20)7-9(17)14-8(10(18)13(7)11-3)6(16(21)22)4(2)12-14/h1-2H3
InChIKey
VYJSXMMKHYSDFQ-UHFFFAOYSA-N
Compound name
5,11-dimethyl-4,10-dinitro-1,6,7,12-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.03488 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04216 163.5
[M+Na]+ 329.02410 175.4
[M-H]- 305.02760 167.6
[M+NH4]+ 324.06870 176.9
[M+K]+ 344.99804 164.3
[M+H-H2O]+ 289.03214 164.8
[M+HCOO]- 351.03308 187.4
[M+CH3COO]- 365.04873 194.7
[M+Na-2H]- 327.00955 174.3
[M]+ 306.03433 167.0
[M]- 306.03543 167.0
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.