CID 543096

690-95-9

Structural Information

Molecular Formula
C4H4F3N
SMILES
C(CC(F)(F)F)C#N
InChI
InChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
InChIKey
LDONGICLORXRIB-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

123.02959 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03687 114.7
[M+Na]+ 146.01881 124.6
[M-H]- 122.02231 112.3
[M+NH4]+ 141.06341 134.9
[M+K]+ 161.99275 124.3
[M+H-H2O]+ 106.02685 102.2
[M+HCOO]- 168.02779 131.6
[M+CH3COO]- 182.04344 183.9
[M+Na-2H]- 144.00426 121.8
[M]+ 123.02904 106.4
[M]- 123.03014 106.4
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