CID 12883022

80829-94-3

Structural Information

Molecular Formula
C12H5N3O2
SMILES
C1=CC2=C(C=C1N)C(=O)C(=C(C2=O)C#N)C#N
InChI
InChI=1S/C12H5N3O2/c13-4-9-10(5-14)12(17)8-3-6(15)1-2-7(8)11(9)16/h1-3H,15H2
InChIKey
MYCVUNAQKAEDER-UHFFFAOYSA-N
Compound name
6-amino-1,4-dioxonaphthalene-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.03818 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04546 163.7
[M+Na]+ 246.02740 175.7
[M-H]- 222.03090 167.8
[M+NH4]+ 241.07200 176.4
[M+K]+ 262.00134 169.9
[M+H-H2O]+ 206.03544 149.2
[M+HCOO]- 268.03638 175.9
[M+CH3COO]- 282.05203 221.9
[M+Na-2H]- 244.01285 164.8
[M]+ 223.03763 155.2
[M]- 223.03873 155.2
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