CID 83681761

3-amino-4,4,4-trifluorobutanenitrile

Structural Information

Molecular Formula
C4H5F3N2
SMILES
C(C#N)C(C(F)(F)F)N
InChI
InChI=1S/C4H5F3N2/c5-4(6,7)3(9)1-2-8/h3H,1,9H2
InChIKey
BIELTGROXOWDQO-UHFFFAOYSA-N
Compound name
3-amino-4,4,4-trifluorobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

138.04048 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.04776 121.3
[M+Na]+ 161.02970 130.0
[M-H]- 137.03320 118.2
[M+NH4]+ 156.07430 140.2
[M+K]+ 177.00364 129.9
[M+H-H2O]+ 121.03774 108.2
[M+HCOO]- 183.03868 137.4
[M+CH3COO]- 197.05433 188.1
[M+Na-2H]- 159.01515 126.1
[M]+ 138.03993 110.6
[M]- 138.04103 110.6
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

patents stripe