CID 53403202

1227934-69-1

Structural Information

Molecular Formula

C₇H₅BrF₃NO₃

SMILES

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

InChI

InChI=1S/C7H5BrF3NO3/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3

InChIKey

CNQYPGDMCBJWCI-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 286.9405 Da
Monoisotopic Mass: 2.8
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]+	287.947776	152.0
[M+Na]+	309.929718	165.6
[M-H]-	285.933224	154.7
[M+NH4]+	304.974323	171.0
[M+K]+	325.903658	156.4
[M+H-H2O]+	269.937760	149.9
[M+HCOO]-	331.938701	168.6
[M+CH3COO]-	345.954351	193.4
[M+Na-2H]-	307.915166	157.0
[M]+	286.93995142	170.8
[M]-	286.94104858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe