CID 83672945

499766-90-4

Structural Information

Molecular Formula

C₆H₄F₃NO₃

SMILES

CC1=NC(=C(O1)C(=O)O)C(F)(F)F

InChI

InChI=1S/C6H4F3NO3/c1-2-10-4(6(7,8)9)3(13-2)5(11)12/h1H3,(H,11,12)

InChIKey

MUCHPEWZKWNIEW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.01433 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]+	196.02161	131.5
[M+Na]+	218.00355	142.1
[M-H]-	194.00705	130.3
[M+NH4]+	213.04815	149.7
[M+K]+	233.97749	141.5
[M+H-H2O]+	178.01159	124.2
[M+HCOO]-	240.01253	149.2
[M+CH3COO]-	254.02818	178.7
[M+Na-2H]-	215.98900	136.1
[M]+	195.01378	129.8
[M]-	195.01488	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe