CID 363912

Nsc629301

Structural Information

Molecular Formula
C18H8N4O
SMILES
C1=CC2=C3C(=C1)OC=C3C4C=CC2C(C4(C#N)C#N)(C#N)C#N
InChI
InChI=1S/C18H8N4O/c19-7-17(8-20)13-4-5-14(18(17,9-21)10-22)12-6-23-15-3-1-2-11(13)16(12)15/h1-6,13-14H
InChIKey
IXBYUNCAQXOWQZ-UHFFFAOYSA-N
Compound name
4-oxatetracyclo[8.2.2.12,5.09,15]pentadeca-2,5,7,9(15),13-pentaene-11,11,12,12-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06982 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07710 162.7
[M+Na]+ 319.05904 169.9
[M-H]- 295.06254 166.3
[M+NH4]+ 314.10364 167.2
[M+K]+ 335.03298 162.0
[M+H-H2O]+ 279.06708 157.5
[M+HCOO]- 341.06802 163.6
[M+CH3COO]- 355.08367 163.6
[M+Na-2H]- 317.04449 161.6
[M]+ 296.06927 159.7
[M]- 296.07037 159.7
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

No patent data available for this compound.