CID 83681754

4,4,4-trifluoro-3-methylbutanenitrile

Structural Information

Molecular Formula
C5H6F3N
SMILES
CC(CC#N)C(F)(F)F
InChI
InChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3
InChIKey
OOBDXEOCTPSMHN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

137.04523 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05251 119.8
[M+Na]+ 160.03445 129.2
[M-H]- 136.03795 117.3
[M+NH4]+ 155.07905 139.4
[M+K]+ 176.00839 128.9
[M+H-H2O]+ 120.04249 107.1
[M+HCOO]- 182.04343 135.5
[M+CH3COO]- 196.05908 187.3
[M+Na-2H]- 158.01990 125.2
[M]+ 137.04468 111.2
[M]- 137.04578 111.2
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

No patent data available for this compound.