CID 593814

3,4,5-trifluorobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

718
Patents

157.01393 Da
Monoisotopic Mass

2.0
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