CID 84366

14346-01-1

Structural Information

Molecular Formula

C₉H₅Cl₂NO₃S

SMILES

CC1=C(C(=NO1)C2=C(SC(=C2)Cl)Cl)C(=O)O

InChI

InChI=1S/C9H5Cl2NO3S/c1-3-6(9(13)14)7(12-15-3)4-2-5(10)16-8(4)11/h2H,1H3,(H,13,14)

InChIKey

TXWLOFWEAIMFEW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.9367 Da
Monoisotopic Mass: 3.6
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]+	277.943976	155.0
[M+Na]+	299.925918	168.7
[M-H]-	275.929424	161.8
[M+NH4]+	294.970523	174.1
[M+K]+	315.899858	164.4
[M+H-H2O]+	259.933960	151.5
[M+HCOO]-	321.934901	165.3
[M+CH3COO]-	335.950551	190.0
[M+Na-2H]-	297.911366	153.6
[M]+	276.93615142	164.0
[M]-	276.93724858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.