CID 20768322

1-(2,4,5-trifluorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H7F3O
SMILES
CC(=O)CC1=CC(=C(C=C1F)F)F
InChI
InChI=1S/C9H7F3O/c1-5(13)2-6-3-8(11)9(12)4-7(6)10/h3-4H,2H2,1H3
InChIKey
DLLGEJVLRUMTMY-UHFFFAOYSA-N
Compound name
1-(2,4,5-trifluorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

188.0449 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.052176 131.9
[M+Na]+ 211.034118 142.3
[M-H]- 187.037624 132.5
[M+NH4]+ 206.078723 152.2
[M+K]+ 227.008058 139.6
[M+H-H2O]+ 171.042160 124.2
[M+HCOO]- 233.043101 152.7
[M+CH3COO]- 247.058751 185.1
[M+Na-2H]- 209.019566 135.1
[M]+ 188.04435142 129.5
[M]- 188.04544858 129.5
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