CID 16227731

4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanenitrile

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
C1=COC(=C1)C(CC#N)(C(F)(F)F)O
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)7(13,3-4-12)6-2-1-5-14-6/h1-2,5,13H,3H2
InChIKey
CJGDOTCKAOBEIY-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.03506 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 137.7
[M+Na]+ 228.024278 147.6
[M-H]- 204.027784 136.7
[M+NH4]+ 223.068883 154.3
[M+K]+ 243.998218 146.1
[M+H-H2O]+ 188.032320 124.1
[M+HCOO]- 250.033261 152.1
[M+CH3COO]- 264.048911 191.8
[M+Na-2H]- 226.009726 144.0
[M]+ 205.03451142 129.9
[M]- 205.03560858 129.9
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.