CID 11289725

184643-69-4

Structural Information

Molecular Formula

C₇H₅BrCl₃NO

SMILES

CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)Br

InChI

InChI=1S/C7H5BrCl3NO/c1-12-3-4(8)2-5(12)6(13)7(9,10)11/h2-3H,1H3

InChIKey

HUKQFKKFOGVZGH-UHFFFAOYSA-N

Compound name

1-(4-bromo-1-methylpyrrol-2-yl)-2,2,2-trichloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 302.862 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.86928	151.5
[M+Na]+	325.85122	166.7
[M-H]-	301.85472	155.8
[M+NH4]+	320.89582	172.4
[M+K]+	341.82516	152.5
[M+H-H2O]+	285.85926	153.4
[M+HCOO]-	347.86020	157.1
[M+CH3COO]-	361.87585	195.5
[M+Na-2H]-	323.83667	155.6
[M]+	302.86145	172.1
[M]-	302.86255	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe