CID 10750517

Schembl29350289

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC(=C(C(=O)C=C1)O)C2=CN=CN=C2
InChI
InChI=1S/C11H8N2O2/c14-10-4-2-1-3-9(11(10)15)8-5-12-7-13-6-8/h1-7H,(H,14,15)
InChIKey
KEXDFAOKANYWLJ-UHFFFAOYSA-N
Compound name
2-hydroxy-3-pyrimidin-5-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

864
Patents

200.05858 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 139.1
[M+Na]+ 223.04780 147.2
[M-H]- 199.05130 143.7
[M+NH4]+ 218.09240 154.0
[M+K]+ 239.02174 148.4
[M+H-H2O]+ 183.05584 131.5
[M+HCOO]- 245.05678 160.3
[M+CH3COO]- 259.07243 151.7
[M+Na-2H]- 221.03325 146.6
[M]+ 200.05803 136.2
[M]- 200.05913 136.2
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