CID 13621309

1-(pentafluorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H5F5O
SMILES
CC(=O)CC1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C9H5F5O/c1-3(15)2-4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3
InChIKey
UEYLUHZTMXOIMB-UHFFFAOYSA-N
Compound name
1-(2,3,4,5,6-pentafluorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

224.02606 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.033336 136.3
[M+Na]+ 247.015278 148.6
[M-H]- 223.018784 134.9
[M+NH4]+ 242.059883 155.5
[M+K]+ 262.989218 145.1
[M+H-H2O]+ 207.023320 127.2
[M+HCOO]- 269.024261 154.9
[M+CH3COO]- 283.039911 193.2
[M+Na-2H]- 245.000726 137.0
[M]+ 224.02551142 132.2
[M]- 224.02660858 132.2
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