CID 43436

60724-09-6

Structural Information

Molecular Formula
C19H24Br3N2O4
SMILES
C[N+](C)(CCCCCCOC1=C(C=C(C=C1Br)Br)Br)CC2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C19H24Br3N2O4/c1-24(2,13-15-7-8-18(28-15)23(25)26)9-5-3-4-6-10-27-19-16(21)11-14(20)12-17(19)22/h7-8,11-12H,3-6,9-10,13H2,1-2H3/q+1
InChIKey
SOCNQJVGJBFKGH-UHFFFAOYSA-N
Compound name
dimethyl-[(5-nitrofuran-2-yl)methyl]-[6-(2,4,6-tribromophenoxy)hexyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.92865 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.93593 214.6
[M+Na]+ 603.91787 219.2
[M-H]- 579.92137 221.9
[M+NH4]+ 598.96247 223.7
[M+K]+ 619.89181 199.3
[M+H-H2O]+ 563.92591 229.0
[M+HCOO]- 625.92685 223.2
[M+CH3COO]- 639.94250 238.4
[M+Na-2H]- 601.90332 215.9
[M]+ 580.92810 257.6
[M]- 580.92920 257.6
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.