CID 165592163

557796-54-0

Structural Information

Molecular Formula
C8H9F3O4
SMILES
CCOC(=O)[C@@]1(C[C@@H]1C(F)(F)F)C(=O)O
InChI
InChI=1S/C8H9F3O4/c1-2-15-6(14)7(5(12)13)3-4(7)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)/t4-,7+/m0/s1
InChIKey
SZUGOPNJRIZFMC-MHTLYPKNSA-N
Compound name
(1R,2S)-1-ethoxycarbonyl-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.04529 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05257 138.3
[M+Na]+ 249.03451 148.2
[M-H]- 225.03801 138.3
[M+NH4]+ 244.07911 153.0
[M+K]+ 265.00845 146.4
[M+H-H2O]+ 209.04255 132.3
[M+HCOO]- 271.04349 154.7
[M+CH3COO]- 285.05914 187.9
[M+Na-2H]- 247.01996 142.2
[M]+ 226.04474 139.6
[M]- 226.04584 139.6
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.