CID 66112300

1484555-24-9

Structural Information

Molecular Formula
C8H4BrFN2O2
SMILES
C1=C(C(=CC(=C1F)Br)[N+](=O)[O-])CC#N
InChI
InChI=1S/C8H4BrFN2O2/c9-6-4-8(12(13)14)5(1-2-11)3-7(6)10/h3-4H,1H2
InChIKey
BYQKIUXJTLYMSN-UHFFFAOYSA-N
Compound name
2-(4-bromo-5-fluoro-2-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.94403 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.95131 145.8
[M+Na]+ 280.93325 159.6
[M-H]- 256.93675 149.6
[M+NH4]+ 275.97785 163.7
[M+K]+ 296.90719 144.8
[M+H-H2O]+ 240.94129 141.8
[M+HCOO]- 302.94223 166.6
[M+CH3COO]- 316.95788 198.6
[M+Na-2H]- 278.91870 152.4
[M]+ 257.94348 156.6
[M]- 257.94458 156.6
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.