CID 41538

Dtxsid201035218

Structural Information

Molecular Formula
C21H20Br2O3
SMILES
CC1([C@@H]([C@@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C
InChI
InChI=1S/C21H20Br2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1
InChIKey
GNJFNKNVSCTPDC-IEBWSBKVSA-N
Compound name
(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

477.9779 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.98518 186.6
[M+Na]+ 500.96712 196.4
[M-H]- 476.97062 197.8
[M+NH4]+ 496.01172 197.8
[M+K]+ 516.94106 181.6
[M+H-H2O]+ 460.97516 193.6
[M+HCOO]- 522.97610 200.4
[M+CH3COO]- 536.99175 229.4
[M+Na-2H]- 498.95257 188.8
[M]+ 477.97735 223.4
[M]- 477.97845 223.4
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