CID 2777979

3',4',5'-trifluoropropiophenone

Structural Information

Molecular Formula
C9H7F3O
SMILES
CCC(=O)C1=CC(=C(C(=C1)F)F)F
InChI
InChI=1S/C9H7F3O/c1-2-8(13)5-3-6(10)9(12)7(11)4-5/h3-4H,2H2,1H3
InChIKey
VKEOHMCVBFCMSU-UHFFFAOYSA-N
Compound name
1-(3,4,5-trifluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

188.0449 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05218 131.9
[M+Na]+ 211.03412 142.3
[M-H]- 187.03762 132.5
[M+NH4]+ 206.07872 152.2
[M+K]+ 227.00806 139.6
[M+H-H2O]+ 171.04216 124.2
[M+HCOO]- 233.04310 152.7
[M+CH3COO]- 247.05875 185.1
[M+Na-2H]- 209.01957 135.1
[M]+ 188.04435 129.5
[M]- 188.04545 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

No literature data available for this compound.

Patent stripe

patents stripe