CID 41506

Nrdc 174

Structural Information

Molecular Formula
C20H20F2O3
SMILES
CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(F)F)C
InChI
InChI=1S/C20H20F2O3/c1-20(2)16(10-17(21)22)18(20)19(23)25-12-14-9-15(24-11-14)8-13-6-4-3-5-7-13/h3-7,9-11,16,18H,8,12H2,1-2H3/t16-,18-/m1/s1
InChIKey
OCIBCNHLIPIOMR-SJLPKXTDSA-N
Compound name
(5-benzylfuran-3-yl)methyl (1S,3S)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.13806 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14534 172.5
[M+Na]+ 369.12728 181.8
[M-H]- 345.13078 181.2
[M+NH4]+ 364.17188 183.6
[M+K]+ 385.10122 178.4
[M+H-H2O]+ 329.13532 164.5
[M+HCOO]- 391.13626 191.7
[M+CH3COO]- 405.15191 213.5
[M+Na-2H]- 367.11273 172.4
[M]+ 346.13751 177.2
[M]- 346.13861 177.2
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