CID 115036467

3-(3-bromophenyl)-2-fluoropropanenitrile

Structural Information

Molecular Formula
C9H7BrFN
SMILES
C1=CC(=CC(=C1)Br)CC(C#N)F
InChI
InChI=1S/C9H7BrFN/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9H,5H2
InChIKey
JKKMQHCBWKPLLZ-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-2-fluoropropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.9746 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.981876 137.6
[M+Na]+ 249.963818 150.8
[M-H]- 225.967324 141.0
[M+NH4]+ 245.008423 157.1
[M+K]+ 265.937758 139.0
[M+H-H2O]+ 209.971860 130.3
[M+HCOO]- 271.972801 156.6
[M+CH3COO]- 285.988451 198.8
[M+Na-2H]- 247.949266 143.9
[M]+ 226.97405142 148.1
[M]- 226.97514858 148.1
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.