CID 82820179

1-(2,6-difluoro-3-methylphenyl)butan-1-one

Structural Information

Molecular Formula
C11H12F2O
SMILES
CCCC(=O)C1=C(C=CC(=C1F)C)F
InChI
InChI=1S/C11H12F2O/c1-3-4-9(14)10-8(12)6-5-7(2)11(10)13/h5-6H,3-4H2,1-2H3
InChIKey
ZOZPXJDDUIJQPK-UHFFFAOYSA-N
Compound name
1-(2,6-difluoro-3-methylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.08562 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09290 138.4
[M+Na]+ 221.07484 147.9
[M-H]- 197.07834 140.1
[M+NH4]+ 216.11944 158.4
[M+K]+ 237.04878 145.2
[M+H-H2O]+ 181.08288 131.4
[M+HCOO]- 243.08382 159.6
[M+CH3COO]- 257.09947 188.3
[M+Na-2H]- 219.06029 141.2
[M]+ 198.08507 138.0
[M]- 198.08617 138.0
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.