CID 1390984

61397-56-6

Structural Information

Molecular Formula
C18H15BrCl2O4
SMILES
C1[C@H](O[C@@](O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18+/m1/s1
InChIKey
OXUPOIXSQGXRGF-KDOFPFPSSA-N
Compound name
[(2R,4S)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

443.9531 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.96038 192.1
[M+Na]+ 466.94232 203.9
[M-H]- 442.94582 204.6
[M+NH4]+ 461.98692 207.6
[M+K]+ 482.91626 192.9
[M+H-H2O]+ 426.95036 192.6
[M+HCOO]- 488.95130 200.9
[M+CH3COO]- 502.96695 204.6
[M+Na-2H]- 464.92777 194.8
[M]+ 443.95255 216.5
[M]- 443.95365 216.5
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