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
10
Annotation Hits

967
References

61838
Patents

120.05752 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.064796 121.0
[M+Na]+ 143.046738 129.0
[M-H]- 119.050244 125.0
[M+NH4]+ 138.091343 143.5
[M+K]+ 159.020678 127.8
[M+H-H2O]+ 103.054780 116.0
[M+HCOO]- 165.055721 145.5
[M+CH3COO]- 179.071371 170.3
[M+Na-2H]- 141.032186 128.8
[M]+ 120.05697142 120.7
[M]- 120.05806858 120.7
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