CID 9834155

3,3,3-trifluoro-1-phenylpropan-1-one

Structural Information

Molecular Formula
C9H7F3O
SMILES
C1=CC=C(C=C1)C(=O)CC(F)(F)F
InChI
InChI=1S/C9H7F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
LBWMQVOHFPLVBY-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

867
Patents

188.0449 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05218 134.2
[M+Na]+ 211.03412 142.3
[M-H]- 187.03762 134.0
[M+NH4]+ 206.07872 153.7
[M+K]+ 227.00806 139.9
[M+H-H2O]+ 171.04216 126.4
[M+HCOO]- 233.04310 153.4
[M+CH3COO]- 247.05875 181.3
[M+Na-2H]- 209.01957 140.1
[M]+ 188.04435 130.1
[M]- 188.04545 130.1
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