CID 15941217

915095-89-5

Structural Information

Molecular Formula
C17H16BrClO2
SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)Br)Cl
InChI
InChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
InChIKey
HUNLNKBDQXGMAP-INIZCTEOSA-N
Compound name
(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

366.00223 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00951 180.3
[M+Na]+ 388.99145 191.4
[M-H]- 364.99495 192.6
[M+NH4]+ 384.03605 197.9
[M+K]+ 404.96539 179.4
[M+H-H2O]+ 348.99949 179.9
[M+HCOO]- 411.00043 195.5
[M+CH3COO]- 425.01608 193.7
[M+Na-2H]- 386.97690 183.1
[M]+ 366.00168 201.0
[M]- 366.00278 201.0
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