CID 13843540

4,4,4-trifluoro-3-oxobutanenitrile

Structural Information

Molecular Formula
C4H2F3NO
SMILES
C(C#N)C(=O)C(F)(F)F
InChI
InChI=1S/C4H2F3NO/c5-4(6,7)3(9)1-2-8/h1H2
InChIKey
RDNQEPVYJCVARF-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3354
Patents

137.00885 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.01613 117.7
[M+Na]+ 159.99807 127.7
[M-H]- 136.00157 115.3
[M+NH4]+ 155.04267 137.2
[M+K]+ 175.97201 127.6
[M+H-H2O]+ 120.00611 105.1
[M+HCOO]- 182.00705 134.1
[M+CH3COO]- 196.02270 185.4
[M+Na-2H]- 157.98352 123.6
[M]+ 137.00830 109.4
[M]- 137.00940 109.4
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