CID 67181521

4-(1,1-difluoroethyl)benzonitrile

Structural Information

Molecular Formula
C9H7F2N
SMILES
CC(C1=CC=C(C=C1)C#N)(F)F
InChI
InChI=1S/C9H7F2N/c1-9(10,11)8-4-2-7(6-12)3-5-8/h2-5H,1H3
InChIKey
UNMRXWBCQGIBQE-UHFFFAOYSA-N
Compound name
4-(1,1-difluoroethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

167.05466 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06194 138.2
[M+Na]+ 190.04388 149.6
[M+NH4]+ 185.08848 142.4
[M+K]+ 206.01782 139.9
[M-H]- 166.04738 130.2
[M+Na-2H]- 188.02933 141.8
[M]+ 167.05411 136.7
[M]- 167.05521 136.7
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