CID 43426

60723-98-0

Structural Information

Molecular Formula
C17H20Br4NO2
SMILES
C[N+](C)(CCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br
InChI
InChI=1S/C17H20Br4NO2/c1-22(2,11-13-5-6-16(21)24-13)7-3-4-8-23-17-14(19)9-12(18)10-15(17)20/h5-6,9-10H,3-4,7-8,11H2,1-2H3/q+1
InChIKey
PXBCBEKNASYDLY-UHFFFAOYSA-N
Compound name
(5-bromofuran-2-yl)methyl-dimethyl-[4-(2,4,6-tribromophenoxy)butyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.82275 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.83003 192.2
[M+Na]+ 608.81197 197.4
[M-H]- 584.81547 197.6
[M+NH4]+ 603.85657 200.6
[M+K]+ 624.78591 183.0
[M+H-H2O]+ 568.82001 209.5
[M+HCOO]- 630.82095 197.1
[M+CH3COO]- 644.83660 243.9
[M+Na-2H]- 606.79742 192.0
[M]+ 585.82220 232.2
[M]- 585.82330 232.2
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.