CID 3040651

Brn 1404396

Structural Information

Molecular Formula
C22H20Br2O4
SMILES
CC12C(C(C(=O)C1(O2)C)(CBr)Br)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H20Br2O4/c1-20-17(22(24,13-23)19(26)21(20,2)28-20)18(25)27-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3
InChIKey
UNFUXMCFGQFQBQ-UHFFFAOYSA-N
Compound name
benzhydryl 3-bromo-3-(bromomethyl)-1,5-dimethyl-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.97284 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.98012 194.2
[M+Na]+ 528.96206 205.1
[M-H]- 504.96556 206.9
[M+NH4]+ 524.00666 208.4
[M+K]+ 544.93600 193.7
[M+H-H2O]+ 488.97010 203.8
[M+HCOO]- 550.97104 205.8
[M+CH3COO]- 564.98669 231.6
[M+Na-2H]- 526.94751 197.7
[M]+ 505.97229 232.7
[M]- 505.97339 232.7
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

No patent data available for this compound.