CID 137952273

3-bromo-5-fluoro-4-formylbenzonitrile

Structural Information

Molecular Formula
C8H3BrFNO
SMILES
C1=C(C=C(C(=C1F)C=O)Br)C#N
InChI
InChI=1S/C8H3BrFNO/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2,4H
InChIKey
RBHKWXVTSHBSSI-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-4-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.9382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94548 132.3
[M+Na]+ 249.92742 147.8
[M-H]- 225.93092 136.5
[M+NH4]+ 244.97202 152.3
[M+K]+ 265.90136 136.0
[M+H-H2O]+ 209.93546 125.5
[M+HCOO]- 271.93640 152.9
[M+CH3COO]- 285.95205 198.4
[M+Na-2H]- 247.91287 139.2
[M]+ 226.93765 144.4
[M]- 226.93875 144.4
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.