CID 2777955

2,3,5-trifluorophenylacetonitrile

Structural Information

Molecular Formula
C8H4F3N
SMILES
C1=C(C=C(C(=C1CC#N)F)F)F
InChI
InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
InChIKey
FYOYNOOXHLNVNJ-UHFFFAOYSA-N
Compound name
2-(2,3,5-trifluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

171.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03687 124.2
[M+Na]+ 194.01881 136.4
[M-H]- 170.02231 124.6
[M+NH4]+ 189.06341 143.0
[M+K]+ 209.99275 132.9
[M+H-H2O]+ 154.02685 110.5
[M+HCOO]- 216.02779 142.7
[M+CH3COO]- 230.04344 193.5
[M+Na-2H]- 192.00426 129.3
[M]+ 171.02904 116.6
[M]- 171.03014 116.6
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