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

62
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 132.1
[M+Na]+ 190.04388 142.8
[M-H]- 166.04738 133.3
[M+NH4]+ 185.08848 150.7
[M+K]+ 206.01782 139.6
[M+H-H2O]+ 150.05192 119.1
[M+HCOO]- 212.05286 149.8
[M+CH3COO]- 226.06851 192.0
[M+Na-2H]- 188.02933 138.5
[M]+ 167.05411 124.7
[M]- 167.05521 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