CID 13398030

Methyl 2-cyano-3,3,3-trifluoropropanoate

Structural Information

Molecular Formula
C5H4F3NO2
SMILES
COC(=O)C(C#N)C(F)(F)F
InChI
InChI=1S/C5H4F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,1H3
InChIKey
CZDWOJBOMKIDRZ-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3,3,3-trifluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

167.01941 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.026686 125.0
[M+Na]+ 190.008628 134.4
[M-H]- 166.012134 122.5
[M+NH4]+ 185.053233 143.4
[M+K]+ 205.982568 134.9
[M+H-H2O]+ 150.016670 112.1
[M+HCOO]- 212.017611 140.4
[M+CH3COO]- 226.033261 190.0
[M+Na-2H]- 187.994076 129.3
[M]+ 167.01886142 117.7
[M]- 167.01995858 117.7
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