CID 67682

349-76-8

Structural Information

Molecular Formula
C9H7F3O
SMILES
CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
InChIKey
ABXGMGUHGLQMAW-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2195
Patents

188.0449 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.052176 133.3
[M+Na]+ 211.034118 142.4
[M-H]- 187.037624 133.5
[M+NH4]+ 206.078723 153.2
[M+K]+ 227.008058 140.0
[M+H-H2O]+ 171.042160 125.8
[M+HCOO]- 233.043101 152.6
[M+CH3COO]- 247.058751 182.4
[M+Na-2H]- 209.019566 138.6
[M]+ 188.04435142 129.6
[M]- 188.04544858 129.6
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