CID 75229

1-acenaphthenone

Structural Information

Molecular Formula
C12H8O
SMILES
C1C2=CC=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C12H8O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2
InChIKey
JBXIOAKUBCTDES-UHFFFAOYSA-N
Compound name
2H-acenaphthylen-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

823
Patents

168.05751 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06479 131.9
[M+Na]+ 191.04673 142.0
[M-H]- 167.05023 137.3
[M+NH4]+ 186.09133 156.9
[M+K]+ 207.02067 138.0
[M+H-H2O]+ 151.05477 126.8
[M+HCOO]- 213.05571 155.1
[M+CH3COO]- 227.07136 146.8
[M+Na-2H]- 189.03218 140.2
[M]+ 168.05696 133.1
[M]- 168.05806 133.1
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