CID 2777958

2,4,6-trifluorophenylacetonitrile

Structural Information

Molecular Formula
C8H4F3N
SMILES
C1=C(C=C(C(=C1F)CC#N)F)F
InChI
InChI=1S/C8H4F3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
InChIKey
IHCQMVSMIRAMBR-UHFFFAOYSA-N
Compound name
2-(2,4,6-trifluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

literature stripe

Patent stripe

patents stripe