CID 1051510

53525-65-8

Structural Information

Molecular Formula
C8H4N4O2
SMILES
C1=C2C(=O)N3C=NC=C3C(=O)N2C=N1
InChI
InChI=1S/C8H4N4O2/c13-7-5-1-9-3-11(5)8(14)6-2-10-4-12(6)7/h1-4H
InChIKey
UYAAVKFHBMJOJZ-UHFFFAOYSA-N
Compound name
1,5,7,11-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

0
References

18023
Patents

188.03343 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.040706 133.7
[M+Na]+ 211.022648 149.4
[M-H]- 187.026154 136.4
[M+NH4]+ 206.067253 154.3
[M+K]+ 226.996588 145.7
[M+H-H2O]+ 171.030690 126.4
[M+HCOO]- 233.031631 158.2
[M+CH3COO]- 247.047281 149.2
[M+Na-2H]- 209.008096 142.2
[M]+ 188.03288142 140.0
[M]- 188.03397858 140.0
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

patents stripe