CID 94612

1-(4-fluorophenyl)-2,2-dimethylpropan-1-one

Structural Information

Molecular Formula
C11H13FO
SMILES
CC(C)(C)C(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C11H13FO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey
NDBBINMFHIVBMW-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

65
Patents

180.09505 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.10233 136.7
[M+Na]+ 203.08427 144.9
[M-H]- 179.08777 139.4
[M+NH4]+ 198.12887 157.1
[M+K]+ 219.05821 143.0
[M+H-H2O]+ 163.09231 130.9
[M+HCOO]- 225.09325 157.5
[M+CH3COO]- 239.10890 182.9
[M+Na-2H]- 201.06972 142.2
[M]+ 180.09450 136.2
[M]- 180.09560 136.2
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