CID 91665

Pyroquilon

Structural Information

Molecular Formula
C11H11NO
SMILES
C1CC(=O)N2CCC3=CC=CC1=C32
InChI
InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
InChIKey
XRJLAOUDSILTFT-UHFFFAOYSA-N
Compound name
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

34086
Patents

173.08406 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 135.0
[M+Na]+ 196.07328 143.4
[M-H]- 172.07678 138.2
[M+NH4]+ 191.11788 158.2
[M+K]+ 212.04722 140.0
[M+H-H2O]+ 156.08132 128.8
[M+HCOO]- 218.08226 154.3
[M+CH3COO]- 232.09791 148.4
[M+Na-2H]- 194.05873 141.6
[M]+ 173.08351 133.5
[M]- 173.08461 133.5
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