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]+ 138.052506 119.8
[M+Na]+ 160.034448 129.2
[M-H]- 136.037954 117.3
[M+NH4]+ 155.079053 139.4
[M+K]+ 176.008388 128.9
[M+H-H2O]+ 120.042490 107.1
[M+HCOO]- 182.043431 135.5
[M+CH3COO]- 196.059081 187.3
[M+Na-2H]- 158.019896 125.2
[M]+ 137.04468142 111.2
[M]- 137.04577858 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.