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 194.6
[M+Na]+ 622.82762 199.6
[M-H]- 598.83112 199.9
[M+NH4]+ 617.87222 202.8
[M+K]+ 638.80156 185.1
[M+H-H2O]+ 582.83566 211.8
[M+HCOO]- 644.83660 199.3
[M+CH3COO]- 658.85225 244.9
[M+Na-2H]- 620.81307 194.1
[M]+ 599.83785 234.7
[M]- 599.83895 234.7
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.