CID 393555

Nsc695625

Structural Information

Molecular Formula
C10H7N3O2
SMILES
C1C(=O)NC2=CC=CC3=C2N(C1=O)C=N3
InChI
InChI=1S/C10H7N3O2/c14-8-4-9(15)13-5-11-6-2-1-3-7(12-8)10(6)13/h1-3,5H,4H2,(H,12,14)
InChIKey
BZXHCOXTFOFMPI-UHFFFAOYSA-N
Compound name
1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.05383 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06111 140.6
[M+Na]+ 224.04305 151.2
[M-H]- 200.04655 142.7
[M+NH4]+ 219.08765 158.6
[M+K]+ 240.01699 150.1
[M+H-H2O]+ 184.05109 133.3
[M+HCOO]- 246.05203 158.9
[M+CH3COO]- 260.06768 153.2
[M+Na-2H]- 222.02850 147.9
[M]+ 201.05328 139.1
[M]- 201.05438 139.1
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

No patent data available for this compound.