CID 120001

28657-79-6

Structural Information

Molecular Formula
C12H9N3O3
SMILES
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C#N)OCO3
InChI
InChI=1S/C12H9N3O3/c1-2-15-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-13)14-15/h3-4H,2,6H2,1H3
InChIKey
ZJNYDFMLLCPHFY-UHFFFAOYSA-N
Compound name
1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

243.06439 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.071666 147.9
[M+Na]+ 266.053608 161.6
[M-H]- 242.057114 150.9
[M+NH4]+ 261.098213 162.4
[M+K]+ 282.027548 157.5
[M+H-H2O]+ 226.061650 133.8
[M+HCOO]- 288.062591 163.2
[M+CH3COO]- 302.078241 159.7
[M+Na-2H]- 264.039056 154.5
[M]+ 243.06384142 147.2
[M]- 243.06493858 147.2
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

patents stripe