CID 40324

Nrdc 140

Structural Information

Molecular Formula
C20H20Cl2O3
SMILES
CC1([C@@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C(Cl)Cl)C
InChI
InChI=1S/C20H20Cl2O3/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
NKISTTWJULDICJ-AEFFLSMTSA-N
Compound name
(5-benzylfuran-3-yl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

378.07895 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08623 179.1
[M+Na]+ 401.06817 188.9
[M-H]- 377.07167 189.2
[M+NH4]+ 396.11277 190.3
[M+K]+ 417.04211 183.7
[M+H-H2O]+ 361.07621 174.0
[M+HCOO]- 423.07715 190.9
[M+CH3COO]- 437.09280 215.8
[M+Na-2H]- 399.05362 178.8
[M]+ 378.07840 188.9
[M]- 378.07950 188.9
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