CID 167717223

4-(1,1,2-trifluoroethyl)benzonitrile

Structural Information

Molecular Formula
C9H6F3N
SMILES
C1=CC(=CC=C1C#N)C(CF)(F)F
InChI
InChI=1S/C9H6F3N/c10-6-9(11,12)8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKey
PARRXUHOUSUNMM-UHFFFAOYSA-N
Compound name
4-(1,1,2-trifluoroethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04523 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.052506 133.1
[M+Na]+ 208.034448 143.7
[M-H]- 184.037954 132.9
[M+NH4]+ 203.079053 150.9
[M+K]+ 224.008388 140.1
[M+H-H2O]+ 168.042490 119.1
[M+HCOO]- 230.043431 149.8
[M+CH3COO]- 244.059081 194.5
[M+Na-2H]- 206.019896 139.0
[M]+ 185.04468142 124.5
[M]- 185.04577858 124.5
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

No patent data available for this compound.