CID 2724799

4'-bromobenzo-15-crown 5-ether

Structural Information

Molecular Formula
C14H19BrO5
SMILES
C1COCCOC2=C(C=C(C=C2)Br)OCCOCCO1
InChI
InChI=1S/C14H19BrO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10H2
InChIKey
GPKJNSIFVWMEEI-UHFFFAOYSA-N
Compound name
17-bromo-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

140
Patents

346.0416 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04888 173.7
[M+Na]+ 369.03082 180.3
[M-H]- 345.03432 181.1
[M+NH4]+ 364.07542 182.0
[M+K]+ 385.00476 177.9
[M+H-H2O]+ 329.03886 177.6
[M+HCOO]- 391.03980 183.7
[M+CH3COO]- 405.05545 184.5
[M+Na-2H]- 367.01627 181.1
[M]+ 346.04105 188.3
[M]- 346.04215 188.3
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