CID 71652032

5-bromo-2-chloro-4-fluorophenylacetonitrile

Structural Information

Molecular Formula
C8H4BrClFN
SMILES
C1=C(C(=CC(=C1Br)F)Cl)CC#N
InChI
InChI=1S/C8H4BrClFN/c9-6-3-5(1-2-12)7(10)4-8(6)11/h3-4H,1H2
InChIKey
FCPQGCLAYLWCBK-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-chloro-4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.91997 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.92725 135.7
[M+Na]+ 269.90919 152.2
[M-H]- 245.91269 139.8
[M+NH4]+ 264.95379 156.0
[M+K]+ 285.88313 138.4
[M+H-H2O]+ 229.91723 129.8
[M+HCOO]- 291.91817 152.1
[M+CH3COO]- 305.93382 200.6
[M+Na-2H]- 267.89464 142.3
[M]+ 246.91942 148.8
[M]- 246.92052 148.8
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

patents stripe