CID 736608

3-chloro-3-(4-fluorophenyl)acrylonitrile

Structural Information

Molecular Formula
C9H5ClFN
SMILES
C1=CC(=CC=C1/C(=C/C#N)/Cl)F
InChI
InChI=1S/C9H5ClFN/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-5H/b9-5-
InChIKey
QYJZLGBSSYBYSY-UITAMQMPSA-N
Compound name
(Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

181.00946 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.01674 134.7
[M+Na]+ 203.99868 147.8
[M+NH4]+ 199.04328 140.0
[M+K]+ 219.97262 137.2
[M-H]- 180.00218 128.5
[M+Na-2H]- 201.98413 139.3
[M]+ 181.00891 134.3
[M]- 181.01001 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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