CID 137698987

1240605-58-6

Structural Information

Molecular Formula

C₅HBrF₃NO₃

SMILES

C1(=C(OC(=N1)C(F)(F)F)Br)C(=O)O

InChI

InChI=1S/C5HBrF3NO3/c6-2-1(3(11)12)10-4(13-2)5(7,8)9/h(H,11,12)

InChIKey

MJSVAKMLDOHRDG-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.90918 Da
Monoisotopic Mass: 2.1
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]+	259.916456	143.2
[M+Na]+	281.898398	157.0
[M-H]-	257.901904	144.8
[M+NH4]+	276.943003	162.4
[M+K]+	297.872338	147.4
[M+H-H2O]+	241.906440	141.6
[M+HCOO]-	303.907381	159.0
[M+CH3COO]-	317.923031	186.0
[M+Na-2H]-	279.883846	148.7
[M]+	258.90863142	159.6
[M]-	258.90972858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.