CID 2737601

3-fluoro-5-(trifluoromethyl)phenylacetonitrile

Structural Information

Molecular Formula
C9H5F4N
SMILES
C1=C(C=C(C=C1C(F)(F)F)F)CC#N
InChI
InChI=1S/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
InChIKey
HKCQBEWZJZKBQM-UHFFFAOYSA-N
Compound name
2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

203.03581 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.04309 133.8
[M+Na]+ 226.02503 145.2
[M-H]- 202.02853 132.7
[M+NH4]+ 221.06963 151.2
[M+K]+ 241.99897 141.5
[M+H-H2O]+ 186.03307 119.3
[M+HCOO]- 248.03401 149.6
[M+CH3COO]- 262.04966 197.5
[M+Na-2H]- 224.01048 138.7
[M]+ 203.03526 124.4
[M]- 203.03636 124.4
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