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]+ 244.07167 147.9
[M+Na]+ 266.05361 161.6
[M-H]- 242.05711 150.9
[M+NH4]+ 261.09821 162.4
[M+K]+ 282.02755 157.5
[M+H-H2O]+ 226.06165 133.8
[M+HCOO]- 288.06259 163.2
[M+CH3COO]- 302.07824 159.7
[M+Na-2H]- 264.03906 154.5
[M]+ 243.06384 147.2
[M]- 243.06494 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