CID 11414358

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

Structural Information

Molecular Formula
C10H9BrF2O
SMILES
C1=CC=C(C=C1)CCC(=O)C(F)(F)Br
InChI
InChI=1S/C10H9BrF2O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
RTPKWCNOYXXOTD-UHFFFAOYSA-N
Compound name
1-bromo-1,1-difluoro-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.98047 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.987746 150.7
[M+Na]+ 284.969688 161.4
[M-H]- 260.973194 154.3
[M+NH4]+ 280.014293 170.9
[M+K]+ 300.943628 150.0
[M+H-H2O]+ 244.977730 149.5
[M+HCOO]- 306.978671 168.3
[M+CH3COO]- 320.994321 192.0
[M+Na-2H]- 282.955136 157.2
[M]+ 261.97992142 166.9
[M]- 261.98101858 166.9
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

No patent data available for this compound.