CID 2760711

70978-57-3

Structural Information

Molecular Formula
C9H7F3O2
SMILES
CC1=CC(=C(C=C1)O)C(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-7(13)6(4-5)8(14)9(10,11)12/h2-4,13H,1H3
InChIKey
BQXJLIFASBKZNO-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(2-hydroxy-5-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

204.03981 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.047086 136.5
[M+Na]+ 227.029028 146.0
[M-H]- 203.032534 135.7
[M+NH4]+ 222.073633 155.3
[M+K]+ 243.002968 143.3
[M+H-H2O]+ 187.037070 129.3
[M+HCOO]- 249.038011 154.5
[M+CH3COO]- 263.053661 182.9
[M+Na-2H]- 225.014476 140.6
[M]+ 204.03926142 132.7
[M]- 204.04035858 132.7
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