CID 518973

2-fluoro-4-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

456
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

No literature data available for this compound.

Patent stripe

patents stripe