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]+ 227.98188 137.6
[M+Na]+ 249.96382 150.8
[M-H]- 225.96732 141.0
[M+NH4]+ 245.00842 157.1
[M+K]+ 265.93776 139.0
[M+H-H2O]+ 209.97186 130.3
[M+HCOO]- 271.97280 156.6
[M+CH3COO]- 285.98845 198.8
[M+Na-2H]- 247.94927 143.9
[M]+ 226.97405 148.1
[M]- 226.97515 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.