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

59
Patents

167.05466 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.061936 132.1
[M+Na]+ 190.043878 142.8
[M-H]- 166.047384 133.3
[M+NH4]+ 185.088483 150.7
[M+K]+ 206.017818 139.6
[M+H-H2O]+ 150.051920 119.1
[M+HCOO]- 212.052861 149.8
[M+CH3COO]- 226.068511 192.0
[M+Na-2H]- 188.029326 138.5
[M]+ 167.05411142 124.7
[M]- 167.05520858 124.7
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