CID 10130246

3-azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

Structural Information

Molecular Formula
C12H9NO
SMILES
C1C2=CC=CC3=C2C(=CC=C3)C(=O)N1
InChI
InChI=1S/C12H9NO/c14-12-10-6-2-4-8-3-1-5-9(7-13-12)11(8)10/h1-6H,7H2,(H,13,14)
InChIKey
QGJHNXPHHOCUAH-UHFFFAOYSA-N
Compound name
2,3-dihydrobenzo[de]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

164
Patents

183.06842 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.075696 136.4
[M+Na]+ 206.057638 145.0
[M-H]- 182.061144 138.4
[M+NH4]+ 201.102243 156.6
[M+K]+ 222.031578 140.1
[M+H-H2O]+ 166.065680 129.7
[M+HCOO]- 228.066621 154.5
[M+CH3COO]- 242.082271 149.0
[M+Na-2H]- 204.043086 146.0
[M]+ 183.06787142 134.0
[M]- 183.06896858 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe