CID 3804414

251570-03-3

Structural Information

Molecular Formula
C8H5ClFN
SMILES
C1=CC(=C(C=C1CC#N)F)Cl
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey
IDBYHCGSWMSFLY-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

169.00946 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.01674 129.4
[M+Na]+ 191.99868 143.3
[M+NH4]+ 187.04328 135.2
[M+K]+ 207.97262 132.6
[M-H]- 168.00218 123.7
[M+Na-2H]- 189.98413 134.6
[M]+ 169.00891 129.3
[M]- 169.01001 129.3
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