CID 11819135

5,5,5-trifluoropentanenitrile

Structural Information

Molecular Formula
C5H6F3N
SMILES
C(CC#N)CC(F)(F)F
InChI
InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
InChIKey
JUBKTXQLCVDDLL-UHFFFAOYSA-N
Compound name
5,5,5-trifluoropentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

137.04523 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.052506 118.8
[M+Na]+ 160.034448 128.4
[M-H]- 136.037954 116.2
[M+NH4]+ 155.079053 138.5
[M+K]+ 176.008388 127.8
[M+H-H2O]+ 120.042490 106.1
[M+HCOO]- 182.043431 135.4
[M+CH3COO]- 196.059081 186.6
[M+Na-2H]- 158.019896 125.4
[M]+ 137.04468142 110.8
[M]- 137.04577858 110.8
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