CID 206844

Brn 0750835

Structural Information

Molecular Formula
C17H12N2O
SMILES
C1C(=O)N2C=CC3=C2C(=CC=C3)C(=N1)C4=CC=CC=C4
InChI
InChI=1S/C17H12N2O/c20-15-11-18-16(12-5-2-1-3-6-12)14-8-4-7-13-9-10-19(15)17(13)14/h1-10H,11H2
InChIKey
CLLGCJSSFLXOGL-UHFFFAOYSA-N
Compound name
9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.09497 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10225 160.2
[M+Na]+ 283.08419 170.6
[M-H]- 259.08769 167.8
[M+NH4]+ 278.12879 177.7
[M+K]+ 299.05813 167.9
[M+H-H2O]+ 243.09223 152.9
[M+HCOO]- 305.09317 181.3
[M+CH3COO]- 319.10882 172.8
[M+Na-2H]- 281.06964 167.2
[M]+ 260.09442 160.4
[M]- 260.09552 160.4
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

patents stripe