CID 57323

Brn 0532888

Structural Information

Molecular Formula
C17H14N2
SMILES
C1CN=C(C2=C3C1=CNC3=CC=C2)C4=CC=CC=C4
InChI
InChI=1S/C17H14N2/c1-2-5-12(6-3-1)17-14-7-4-8-15-16(14)13(11-19-15)9-10-18-17/h1-8,11,19H,9-10H2
InChIKey
PJXLTLYKMRZKEE-UHFFFAOYSA-N
Compound name
9-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.11569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.122966 157.3
[M+Na]+ 269.104908 166.4
[M-H]- 245.108414 163.2
[M+NH4]+ 264.149513 174.6
[M+K]+ 285.078848 162.7
[M+H-H2O]+ 229.112950 150.2
[M+HCOO]- 291.113891 176.7
[M+CH3COO]- 305.129541 169.1
[M+Na-2H]- 267.090356 164.7
[M]+ 246.11514142 154.9
[M]- 246.11623858 154.9
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.