CID 9789

2-trifluoromethyl acrylonitrile

Structural Information

Molecular Formula
C4H2F3N
SMILES
C=C(C#N)C(F)(F)F
InChI
InChI=1S/C4H2F3N/c1-3(2-8)4(5,6)7/h1H2
InChIKey
XHOYJCHWYPGFNS-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

468
Patents

121.01393 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.021206 115.4
[M+Na]+ 144.003148 125.4
[M-H]- 120.006654 113.1
[M+NH4]+ 139.047753 135.5
[M+K]+ 159.977088 124.8
[M+H-H2O]+ 104.011190 103.0
[M+HCOO]- 166.012131 131.5
[M+CH3COO]- 180.027781 183.7
[M+Na-2H]- 141.988596 121.3
[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