CID 78362

4622-04-2

Structural Information

Molecular Formula
C8H2N2O2
SMILES
C1=CC(=O)C(=C(C1=O)C#N)C#N
InChI
InChI=1S/C8H2N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2H
InChIKey
DNXUGBMARDFRGG-UHFFFAOYSA-N
Compound name
3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

977
Patents

158.01163 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01891 158.9
[M+Na]+ 181.00085 167.8
[M+NH4]+ 176.04545 159.4
[M+K]+ 196.97479 157.8
[M-H]- 157.00435 148.7
[M+Na-2H]- 178.98630 158.1
[M]+ 158.01108 155.9
[M]- 158.01218 155.9
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