CID 85647294

142259-60-7

Structural Information

Molecular Formula
C7H7F3O3
SMILES
CCOC(=O)C(C#C)(C(F)(F)F)O
InChI
InChI=1S/C7H7F3O3/c1-3-6(12,7(8,9)10)5(11)13-4-2/h1,12H,4H2,2H3
InChIKey
HKHMSMCSWWZIPK-UHFFFAOYSA-N
Compound name
ethyl 2-hydroxy-2-(trifluoromethyl)but-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.03473 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04201 135.3
[M+Na]+ 219.02395 144.6
[M-H]- 195.02745 130.5
[M+NH4]+ 214.06855 151.9
[M+K]+ 234.99789 143.6
[M+H-H2O]+ 179.03199 123.4
[M+HCOO]- 241.03293 146.4
[M+CH3COO]- 255.04858 187.7
[M+Na-2H]- 217.00940 139.4
[M]+ 196.03418 127.4
[M]- 196.03528 127.4
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.