CID 613915

5-amino-2,3-dicyano-1,4-naphthoquinone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

223.03818 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe