CID 737177

2,4,6-trifluorobenzonitrile

Structural Information

Molecular Formula
C7H2F3N
SMILES
C1=C(C=C(C(=C1F)C#N)F)F
InChI
InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
InChIKey
HTKFGTCCOJIUIK-UHFFFAOYSA-N
Compound name
2,4,6-trifluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

513
Patents

157.01393 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02121 120.0
[M+Na]+ 180.00315 132.7
[M-H]- 156.00665 120.6
[M+NH4]+ 175.04775 139.4
[M+K]+ 195.97709 129.4
[M+H-H2O]+ 140.01119 106.5
[M+HCOO]- 202.01213 138.9
[M+CH3COO]- 216.02778 190.8
[M+Na-2H]- 177.98860 125.7
[M]+ 157.01338 112.1
[M]- 157.01448 112.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe