CID 2736175

2,4-bis(trifluoromethyl)phenylacetonitrile

Structural Information

Molecular Formula
C10H5F6N
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)CC#N
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-2-1-6(3-4-17)8(5-7)10(14,15)16/h1-2,5H,3H2
InChIKey
BJEJFFSIEUOCNS-UHFFFAOYSA-N
Compound name
2-[2,4-bis(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

253.03262 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.039896 143.8
[M+Na]+ 276.021838 154.9
[M-H]- 252.025344 140.2
[M+NH4]+ 271.066443 159.1
[M+K]+ 291.995778 151.0
[M+H-H2O]+ 236.029880 127.7
[M+HCOO]- 298.030821 155.8
[M+CH3COO]- 312.046471 205.2
[M+Na-2H]- 274.007286 147.5
[M]+ 253.03207142 131.6
[M]- 253.03316858 131.6
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