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]+ 186.05251 133.1
[M+Na]+ 208.03445 143.7
[M-H]- 184.03795 132.9
[M+NH4]+ 203.07905 150.9
[M+K]+ 224.00839 140.1
[M+H-H2O]+ 168.04249 119.1
[M+HCOO]- 230.04343 149.8
[M+CH3COO]- 244.05908 194.5
[M+Na-2H]- 206.01990 139.0
[M]+ 185.04468 124.5
[M]- 185.04578 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.