CID 91636392

1-(4-bromo-2-fluorophenyl)prop-2-yn-1-one

Structural Information

Molecular Formula
C9H4BrFO
SMILES
C#CC(=O)C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C9H4BrFO/c1-2-9(12)7-4-3-6(10)5-8(7)11/h1,3-5H
InChIKey
FNRPNYUZMCSPNC-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-fluorophenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.94296 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.95024 135.2
[M+Na]+ 248.93218 150.1
[M-H]- 224.93568 138.2
[M+NH4]+ 243.97678 154.8
[M+K]+ 264.90612 137.7
[M+H-H2O]+ 208.94022 129.1
[M+HCOO]- 270.94116 152.7
[M+CH3COO]- 284.95681 194.4
[M+Na-2H]- 246.91763 140.6
[M]+ 225.94241 145.9
[M]- 225.94351 145.9
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.