CID 388461

Nsc683391

Structural Information

Molecular Formula
C11H11N5O2
SMILES
C1CC(=O)NC2=NC3=C(C=CC=N3)C(=O)N2NC1
InChI
InChI=1S/C11H11N5O2/c17-8-4-2-6-13-16-10(18)7-3-1-5-12-9(7)15-11(16)14-8/h1,3,5,13H,2,4,6H2,(H,12,14,15,17)
InChIKey
IXWUUVRXGVEUSH-UHFFFAOYSA-N
Compound name
1,7,9,11,16-pentazatricyclo[8.6.0.03,8]hexadeca-3(8),4,6,9-tetraene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.09128 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09856 157.4
[M+Na]+ 268.08050 163.3
[M-H]- 244.08400 156.0
[M+NH4]+ 263.12510 162.5
[M+K]+ 284.05444 161.4
[M+H-H2O]+ 228.08854 152.1
[M+HCOO]- 290.08948 162.4
[M+CH3COO]- 304.10513 160.9
[M+Na-2H]- 266.06595 158.8
[M]+ 245.09073 155.3
[M]- 245.09183 155.3
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.