CID 144255

4-fluoro-3-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3F4N
SMILES
C1=CC(=C(C=C1C#N)C(F)(F)F)F
InChI
InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKey
CQZQCORFYSSCFY-UHFFFAOYSA-N
Compound name
4-fluoro-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

549
Patents

189.02016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.02744 129.7
[M+Na]+ 212.00938 141.4
[M-H]- 188.01288 128.8
[M+NH4]+ 207.05398 147.6
[M+K]+ 227.98332 138.0
[M+H-H2O]+ 172.01742 115.3
[M+HCOO]- 234.01836 145.8
[M+CH3COO]- 248.03401 194.8
[M+Na-2H]- 209.99483 135.1
[M]+ 189.01961 119.9
[M]- 189.02071 119.9
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