CID 7410

Acetophenone

Structural Information

Molecular Formula
C8H8O
SMILES
CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Compound name
1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

965
References

116945
Patents

120.05752 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06480 122.4
[M+Na]+ 143.04674 135.9
[M+NH4]+ 138.09134 131.9
[M+K]+ 159.02068 129.2
[M-H]- 119.05024 125.0
[M+Na-2H]- 141.03219 130.6
[M]+ 120.05697 125.0
[M]- 120.05807 125.0
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