CID 165805931

2751621-73-3

Structural Information

Molecular Formula

C₅H₂BrF₂NO₃

SMILES

C1=C(N=C(O1)C(F)(F)Br)C(=O)O

InChI

InChI=1S/C5H2BrF2NO3/c6-5(7,8)4-9-2(1-12-4)3(10)11/h1H,(H,10,11)

InChIKey

XGPMRRCQEVCKDK-UHFFFAOYSA-N

Compound name

2-[bromo(difluoro)methyl]-1,3-oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.91861 Da
Monoisotopic Mass: 1.5
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]+	241.925886	140.0
[M+Na]+	263.907828	152.9
[M-H]-	239.911334	142.6
[M+NH4]+	258.952433	159.7
[M+K]+	279.881768	143.7
[M+H-H2O]+	223.915870	139.1
[M+HCOO]-	285.916811	156.8
[M+CH3COO]-	299.932461	182.8
[M+Na-2H]-	261.893276	146.8
[M]+	240.91806142	157.4
[M]-	240.91915858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.