CID 139594835

3-[2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2-(hydroxymethyl)-2-methylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C9H10ClF3O3
SMILES
CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\Cl)CO
InChI
InChI=1S/C9H10ClF3O3/c1-8(3-14)4(6(8)7(15)16)2-5(10)9(11,12)13/h2,4,6,14H,3H2,1H3,(H,15,16)/b5-2-
InChIKey
DXNGARGFKRJLRK-DJWKRKHSSA-N
Compound name
3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

258.02707 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.034346 138.5
[M+Na]+ 281.016288 148.9
[M-H]- 257.019794 137.2
[M+NH4]+ 276.060893 152.4
[M+K]+ 296.990228 143.8
[M+H-H2O]+ 241.024330 134.0
[M+HCOO]- 303.025271 148.8
[M+CH3COO]- 317.040921 191.2
[M+Na-2H]- 279.001736 140.9
[M]+ 258.02652142 139.1
[M]- 258.02761858 139.1
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

No patent data available for this compound.