CID 2734267

4'-bromobenzo-18-crown 6-ether

Structural Information

Molecular Formula
C16H23BrO6
SMILES
C1COCCOCCOC2=C(C=CC(=C2)Br)OCCOCCO1
InChI
InChI=1S/C16H23BrO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12H2
InChIKey
XHHZIFBFFGIFNI-UHFFFAOYSA-N
Compound name
20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

148
Patents

390.0678 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07508 185.7
[M+Na]+ 413.05702 190.8
[M-H]- 389.06052 193.9
[M+NH4]+ 408.10162 190.5
[M+K]+ 429.03096 189.9
[M+H-H2O]+ 373.06506 190.0
[M+HCOO]- 435.06600 193.0
[M+CH3COO]- 449.08165 195.0
[M+Na-2H]- 411.04247 191.9
[M]+ 390.06725 199.3
[M]- 390.06835 199.3
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