CID 363011

Nsc627550

Structural Information

Molecular Formula
C30H16N4O
SMILES
C1=CC=C(C=C1)C23C4=CC5=CC=CC=C5C=C4C(O2)(C(C3(C#N)C#N)(C#N)C#N)C6=CC=CC=C6
InChI
InChI=1S/C30H16N4O/c31-17-27(18-32)28(19-33,20-34)30(24-13-5-2-6-14-24)26-16-22-10-8-7-9-21(22)15-25(26)29(27,35-30)23-11-3-1-4-12-23/h1-16H
InChIKey
QJJKHZQOOVMKJU-UHFFFAOYSA-N
Compound name
1,12-diphenyl-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-13,13,14,14-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.13242 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13970 180.9
[M+Na]+ 471.12164 190.1
[M-H]- 447.12514 184.5
[M+NH4]+ 466.16624 185.3
[M+K]+ 487.09558 177.7
[M+H-H2O]+ 431.12968 172.3
[M+HCOO]- 493.13062 181.6
[M+CH3COO]- 507.14627 181.1
[M+Na-2H]- 469.10709 177.9
[M]+ 448.13187 176.3
[M]- 448.13297 176.3
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.