CID 6440474

68127-59-3

Structural Information

Molecular Formula
C9H10ClF3O2
SMILES
CC1([C@H]([C@H]1C(=O)O)/C=C(/C(F)(F)F)\Cl)C
InChI
InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/b5-3-/t4-,6-/m0/s1
InChIKey
SPVZAYWHHVLPBN-WREUKLMHSA-N
Compound name
trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

1407
Patents

242.03214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.039416 136.0
[M+Na]+ 265.021358 146.9
[M-H]- 241.024864 136.1
[M+NH4]+ 260.065963 151.3
[M+K]+ 280.995298 142.3
[M+H-H2O]+ 225.029400 131.2
[M+HCOO]- 287.030341 147.6
[M+CH3COO]- 301.045991 191.7
[M+Na-2H]- 263.006806 138.7
[M]+ 242.03159142 136.9
[M]- 242.03268858 136.9
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