CID 3597254

Ethyl 4,4,4-trifluoro-2-butynoate

Structural Information

Molecular Formula
C6H5F3O2
SMILES
CCOC(=O)C#CC(F)(F)F
InChI
InChI=1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
InChIKey
SFDRHPQGYUYYNX-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluorobut-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

367
Patents

166.02417 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03145 125.1
[M+Na]+ 189.01339 135.1
[M-H]- 165.01689 121.5
[M+NH4]+ 184.05799 143.5
[M+K]+ 204.98733 134.1
[M+H-H2O]+ 149.02143 112.9
[M+HCOO]- 211.02237 139.1
[M+CH3COO]- 225.03802 184.7
[M+Na-2H]- 186.99884 129.7
[M]+ 166.02362 117.9
[M]- 166.02472 117.9
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