CID 67814401

1379670-84-4

Structural Information

Molecular Formula

C₉H₄BrCl₃N₂O

SMILES

C1=C(C=NC2=C1C(=CN2)C(=O)C(Cl)(Cl)Cl)Br

InChI

InChI=1S/C9H4BrCl3N2O/c10-4-1-5-6(7(16)9(11,12)13)3-15-8(5)14-2-4/h1-3H,(H,14,15)

InChIKey

MOSBNBIYNUINNV-UHFFFAOYSA-N

Compound name

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trichloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 339.85727 Da
Monoisotopic Mass: 3.5
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]+	340.86455	157.2
[M+Na]+	362.84649	173.0
[M-H]-	338.84999	160.0
[M+NH4]+	357.89109	175.9
[M+K]+	378.82043	158.1
[M+H-H2O]+	322.85453	158.4
[M+HCOO]-	384.85547	160.8
[M+CH3COO]-	398.87112	170.5
[M+Na-2H]-	360.83194	163.5
[M]+	339.85672	178.0
[M]-	339.85782	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe