CID 11042220

1-chloro-1,1-difluoro-4-phenylbutan-2-one

Structural Information

Molecular Formula
C10H9ClF2O
SMILES
C1=CC=C(C=C1)CCC(=O)C(F)(F)Cl
InChI
InChI=1S/C10H9ClF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
SZMFMSBWDKHDTJ-UHFFFAOYSA-N
Compound name
1-chloro-1,1-difluoro-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

218.031 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03828 141.2
[M+Na]+ 241.02022 149.6
[M-H]- 217.02372 142.0
[M+NH4]+ 236.06482 160.4
[M+K]+ 256.99416 145.2
[M+H-H2O]+ 201.02826 134.8
[M+HCOO]- 263.02920 156.7
[M+CH3COO]- 277.04485 186.0
[M+Na-2H]- 239.00567 146.7
[M]+ 218.03045 140.8
[M]- 218.03155 140.8
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

patents stripe