CID 5708782

4,4,4-trifluorobut-2-enenitrile

Structural Information

Molecular Formula
C4H2F3N
SMILES
C(=C/C(F)(F)F)\C#N
InChI
InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+
InChIKey
LHWSEFCIRYVTLZ-OWOJBTEDSA-N
Compound name
(E)-4,4,4-trifluorobut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

283
Patents

121.01393 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.021206 114.8
[M+Na]+ 144.003148 125.1
[M-H]- 120.006654 112.4
[M+NH4]+ 139.047753 135.0
[M+K]+ 159.977088 124.1
[M+H-H2O]+ 104.011190 102.3
[M+HCOO]- 166.012131 131.8
[M+CH3COO]- 180.027781 182.3
[M+Na-2H]- 141.988596 121.8
[M]+ 121.01338142 105.8
[M]- 121.01447858 105.8
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