CID 222958

350-92-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

290
Patents

188.0449 Da
Monoisotopic Mass

2.6
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