CID 84723618

1,3-dimethyl 2-(2,2,2-trifluoroethyl)propanedioate

Structural Information

Molecular Formula
C7H9F3O4
SMILES
COC(=O)C(CC(F)(F)F)C(=O)OC
InChI
InChI=1S/C7H9F3O4/c1-13-5(11)4(6(12)14-2)3-7(8,9)10/h4H,3H2,1-2H3
InChIKey
SDSHSYNWKQWBCV-UHFFFAOYSA-N
Compound name
dimethyl 2-(2,2,2-trifluoroethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

214.04529 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05257 139.1
[M+Na]+ 237.03451 146.6
[M-H]- 213.03801 135.7
[M+NH4]+ 232.07911 157.7
[M+K]+ 253.00845 147.4
[M+H-H2O]+ 197.04255 132.2
[M+HCOO]- 259.04349 156.4
[M+CH3COO]- 273.05914 185.4
[M+Na-2H]- 235.01996 141.3
[M]+ 214.04474 138.9
[M]- 214.04584 138.9
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

patents stripe