CID 69729

1-(4-fluorophenyl)pentan-1-one

Structural Information

Molecular Formula
C11H13FO
SMILES
CCCCC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C11H13FO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
InChIKey
HBJRRAMFTUDWMQ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
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 137.3
[M+Na]+ 203.08427 144.9
[M-H]- 179.08777 139.6
[M+NH4]+ 198.12887 157.5
[M+K]+ 219.05821 142.5
[M+H-H2O]+ 163.09231 130.8
[M+HCOO]- 225.09325 159.6
[M+CH3COO]- 239.10890 183.2
[M+Na-2H]- 201.06972 142.0
[M]+ 180.09450 137.3
[M]- 180.09560 137.3
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