CID 137942465

4-(3-bromo-2,2-difluoropropanoyl)benzonitrile

Structural Information

Molecular Formula
C10H6BrF2NO
SMILES
C1=CC(=CC=C1C#N)C(=O)C(CBr)(F)F
InChI
InChI=1S/C10H6BrF2NO/c11-6-10(12,13)9(15)8-3-1-7(5-14)2-4-8/h1-4H,6H2
InChIKey
MIGGSYFAPGLMLV-UHFFFAOYSA-N
Compound name
4-(3-bromo-2,2-difluoropropanoyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.96008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.96736 149.6
[M+Na]+ 295.94930 162.7
[M-H]- 271.95280 151.8
[M+NH4]+ 290.99390 167.2
[M+K]+ 311.92324 150.8
[M+H-H2O]+ 255.95734 141.5
[M+HCOO]- 317.95828 166.3
[M+CH3COO]- 331.97393 204.7
[M+Na-2H]- 293.93475 154.9
[M]+ 272.95953 159.4
[M]- 272.96063 159.4
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.