CID 77582

3964-74-7

Structural Information

Molecular Formula
C14H11NO
SMILES
C1CC2=CC=CC=C2C(=O)C3=C1C=CN=C3
InChI
InChI=1S/C14H11NO/c16-14-12-4-2-1-3-10(12)5-6-11-7-8-15-9-13(11)14/h1-4,7-9H,5-6H2
InChIKey
PSHZPPBCBVTVAC-UHFFFAOYSA-N
Compound name
5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

209.08406 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.09134 142.0
[M+Na]+ 232.07328 150.2
[M-H]- 208.07678 147.5
[M+NH4]+ 227.11788 160.7
[M+K]+ 248.04722 149.6
[M+H-H2O]+ 192.08132 136.5
[M+HCOO]- 254.08226 161.9
[M+CH3COO]- 268.09791 154.8
[M+Na-2H]- 230.05873 151.1
[M]+ 209.08351 138.9
[M]- 209.08461 138.9
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

patents stripe