CID 2777959

220228-03-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

440
Patents

171.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.036866 124.2
[M+Na]+ 194.018808 136.4
[M-H]- 170.022314 124.6
[M+NH4]+ 189.063413 143.0
[M+K]+ 209.992748 132.9
[M+H-H2O]+ 154.026850 110.5
[M+HCOO]- 216.027791 142.7
[M+CH3COO]- 230.043441 193.5
[M+Na-2H]- 192.004256 129.3
[M]+ 171.02904142 116.6
[M]- 171.03013858 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