CID 3804414

2-(4-chloro-3-fluorophenyl)acetonitrile

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 128.7
[M+Na]+ 191.99868 141.3
[M-H]- 168.00218 131.2
[M+NH4]+ 187.04328 148.4
[M+K]+ 207.97262 136.2
[M+H-H2O]+ 152.00672 117.3
[M+HCOO]- 214.00766 145.0
[M+CH3COO]- 228.02331 190.9
[M+Na-2H]- 189.98413 134.9
[M]+ 169.00891 124.8
[M]- 169.01001 124.8
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