CID 165461132

2763998-67-8

Structural Information

Molecular Formula

C₇H₅BrF₃NO₂

SMILES

COC(=O)C1=CC(=CN1C(F)(F)F)Br

InChI

InChI=1S/C7H5BrF3NO2/c1-14-6(13)5-2-4(8)3-12(5)7(9,10)11/h2-3H,1H3

InChIKey

FPVGZPKOLUZQIO-UHFFFAOYSA-N

Compound name

methyl 4-bromo-1-(trifluoromethyl)pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.9456 Da
Monoisotopic Mass: 2.7
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]+	271.952876	149.0
[M+Na]+	293.934818	162.7
[M-H]-	269.938324	151.2
[M+NH4]+	288.979423	169.9
[M+K]+	309.908758	152.2
[M+H-H2O]+	253.942860	147.0
[M+HCOO]-	315.943801	166.3
[M+CH3COO]-	329.959451	191.4
[M+Na-2H]-	291.920266	153.1
[M]+	270.94505142	165.9
[M]-	270.94614858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.