CID 2798140

1-(4-bromo-1h-pyrrol-2-yl)-2,2,2-trichloroethanone

Structural Information

Molecular Formula
C6H3BrCl3NO
SMILES
C1=C(NC=C1Br)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
InChIKey
CQLTVLIUJXOOGD-UHFFFAOYSA-N
Compound name
1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

106
Patents

288.84637 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.85365 148.1
[M+Na]+ 311.83559 162.3
[M-H]- 287.83909 150.9
[M+NH4]+ 306.88019 168.5
[M+K]+ 327.80953 147.6
[M+H-H2O]+ 271.84363 150.1
[M+HCOO]- 333.84457 152.6
[M+CH3COO]- 347.86022 189.5
[M+Na-2H]- 309.82104 152.7
[M]+ 288.84582 166.3
[M]- 288.84692 166.3
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

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