CID 129899567

Xujdnwfuwdirdh-uhfffaoysa-n

Structural Information

Molecular Formula

C₈H₅BrF₃NO₃

SMILES

C1=C(C(=O)N(C=C1Br)CC(=O)O)C(F)(F)F

InChI

InChI=1S/C8H5BrF3NO3/c9-4-1-5(8(10,11)12)7(16)13(2-4)3-6(14)15/h1-2H,3H2,(H,14,15)

InChIKey

XUJDNWFUWDIRDH-UHFFFAOYSA-N

Compound name

2-[5-bromo-2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.9405 Da
Monoisotopic Mass: 1.3
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]+	299.947776	151.1
[M+Na]+	321.929718	164.6
[M-H]-	297.933224	152.0
[M+NH4]+	316.974323	168.4
[M+K]+	337.903658	152.7
[M+H-H2O]+	281.937760	148.7
[M+HCOO]-	343.938701	166.2
[M+CH3COO]-	357.954351	194.8
[M+Na-2H]-	319.915166	155.8
[M]+	298.93995142	167.0
[M]-	298.94104858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.