CID 43432

60724-04-1

Structural Information

Molecular Formula
C18H22Br4NO2
SMILES
C[N+](C)(CCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)Br
InChI
InChI=1S/C18H22Br4NO2/c1-23(2,12-14-6-7-17(22)25-14)8-4-3-5-9-24-18-15(20)10-13(19)11-16(18)21/h6-7,10-11H,3-5,8-9,12H2,1-2H3/q+1
InChIKey
XUCSRTSOFUHVRL-UHFFFAOYSA-N
Compound name
(5-bromofuran-2-yl)methyl-dimethyl-[5-(2,4,6-tribromophenoxy)pentyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.8384 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.84568 181.7
[M+Na]+ 622.82762 176.4
[M+NH4]+ 617.87222 182.4
[M+K]+ 638.80156 181.9
[M-H]- 598.83112 183.8
[M+Na-2H]- 620.81307 181.6
[M]+ 599.83785 182.0
[M]- 599.83895 182.0
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.