CID 2725063

2-chloro-4-fluorophenylacetonitrile

Structural Information

Molecular Formula
C8H5ClFN
SMILES
C1=CC(=C(C=C1F)Cl)CC#N
InChI
InChI=1S/C8H5ClFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2
InChIKey
GSMCLMKFBYLWRP-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

169.00946 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe