CID 23426790

54705-15-6

Structural Information

Molecular Formula
C8H2Br6N2
SMILES
C1(=C(C(=C(N1)Br)Br)Br)C2=C(C(=C(N2)Br)Br)Br
InChI
InChI=1S/C8H2Br6N2/c9-1-3(11)7(13)15-5(1)6-2(10)4(12)8(14)16-6/h15-16H
InChIKey
CKUAYXRLIBAUTH-UHFFFAOYSA-N
Compound name
2,3,4-tribromo-5-(3,4,5-tribromo-1H-pyrrol-2-yl)-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

599.5318 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.539076 179.3
[M+Na]+ 622.521018 189.0
[M-H]- 598.524524 183.1
[M+NH4]+ 617.565623 185.2
[M+K]+ 638.494958 178.7
[M+H-H2O]+ 582.529060 193.3
[M+HCOO]- 644.530001 182.1
[M+CH3COO]- 658.545651 182.1
[M+Na-2H]- 620.506466 177.5
[M]+ 599.53125142 200.0
[M]- 599.53234858 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe