CID 333509

66799-57-3

Structural Information

Molecular Formula
C13H9N3O2
SMILES
C1CN2C(=C3C=CC=CC3=C2O)C4=C1N=NC4=O
InChI
InChI=1S/C13H9N3O2/c17-12-10-9(14-15-12)5-6-16-11(10)7-3-1-2-4-8(7)13(16)18/h1-4,18H,5-6H2
InChIKey
GOSZMUKZLYAKJV-UHFFFAOYSA-N
Compound name
10-hydroxy-4,5,9-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10,12,14-hexaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

239.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07675 150.7
[M+Na]+ 262.05869 163.6
[M-H]- 238.06219 153.5
[M+NH4]+ 257.10329 170.8
[M+K]+ 278.03263 158.2
[M+H-H2O]+ 222.06673 143.6
[M+HCOO]- 284.06767 170.0
[M+CH3COO]- 298.08332 163.9
[M+Na-2H]- 260.04414 156.3
[M]+ 239.06892 153.5
[M]- 239.07002 153.5
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.