CID 136555

2,2,2-trifluoro-4'-methoxyacetophenone

Structural Information

Molecular Formula
C9H7F3O2
SMILES
COC1=CC=C(C=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3
InChIKey
NCJZVRPXSSYDBG-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

679
Patents

204.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 136.7
[M+Na]+ 227.02903 145.8
[M-H]- 203.03253 136.9
[M+NH4]+ 222.07363 155.9
[M+K]+ 243.00297 143.9
[M+H-H2O]+ 187.03707 128.9
[M+HCOO]- 249.03801 156.2
[M+CH3COO]- 263.05366 184.4
[M+Na-2H]- 225.01448 142.0
[M]+ 204.03926 134.5
[M]- 204.04036 134.5
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