CID 119030901

3-(benzyloxy)-1,1,1-trifluorobutan-2-one

Structural Information

Molecular Formula
C11H11F3O2
SMILES
CC(C(=O)C(F)(F)F)OCC1=CC=CC=C1
InChI
InChI=1S/C11H11F3O2/c1-8(10(15)11(12,13)14)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey
RPGNAVCEQVDRDC-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-phenylmethoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07112 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.078396 146.9
[M+Na]+ 255.060338 153.8
[M-H]- 231.063844 146.4
[M+NH4]+ 250.104943 164.5
[M+K]+ 271.034278 151.9
[M+H-H2O]+ 215.068380 138.5
[M+HCOO]- 277.069321 164.7
[M+CH3COO]- 291.084971 190.1
[M+Na-2H]- 253.045786 150.4
[M]+ 232.07057142 144.3
[M]- 232.07166858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.