CID 77581

3964-73-6

Structural Information

Molecular Formula
C14H11NO
SMILES
C1CC2=CC=CC=C2C(=O)C3=C1C=CC=N3
InChI
InChI=1S/C14H11NO/c16-14-12-6-2-1-4-10(12)7-8-11-5-3-9-15-13(11)14/h1-6,9H,7-8H2
InChIKey
PDPKDRIXAIQZAV-UHFFFAOYSA-N
Compound name
4-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

52
Patents

209.08406 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.091336 142.0
[M+Na]+ 232.073278 150.2
[M-H]- 208.076784 147.5
[M+NH4]+ 227.117883 160.7
[M+K]+ 248.047218 149.6
[M+H-H2O]+ 192.081320 136.5
[M+HCOO]- 254.082261 161.9
[M+CH3COO]- 268.097911 154.8
[M+Na-2H]- 230.058726 151.1
[M]+ 209.08351142 138.9
[M]- 209.08460858 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