CID 15373457

4,4,4-trifluoro-3-hydroxybutanenitrile

Structural Information

Molecular Formula
C4H4F3NO
SMILES
C(C#N)C(C(F)(F)F)O
InChI
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h3,9H,1H2
InChIKey
NCKPCYRKCHNXIW-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

139.0245 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03178 119.5
[M+Na]+ 162.01372 128.8
[M-H]- 138.01722 115.8
[M+NH4]+ 157.05832 138.4
[M+K]+ 177.98766 128.5
[M+H-H2O]+ 122.02176 107.1
[M+HCOO]- 184.02270 134.4
[M+CH3COO]- 198.03835 183.8
[M+Na-2H]- 159.99917 124.9
[M]+ 139.02395 110.1
[M]- 139.02505 110.1
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