CID 57445632

851755-45-8

Structural Information

Molecular Formula

C₆H₅F₂NO₃S

SMILES

CC1=NC(=C(S1)C(=O)O)OC(F)F

InChI

InChI=1S/C6H5F2NO3S/c1-2-9-4(12-6(7)8)3(13-2)5(10)11/h6H,1H3,(H,10,11)

InChIKey

AHLHUMOBYBIMTK-UHFFFAOYSA-N

Compound name

4-(difluoromethoxy)-2-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 208.99582 Da
Monoisotopic Mass: 2.5
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]+	210.00310	136.2
[M+Na]+	231.98504	145.9
[M-H]-	207.98854	135.6
[M+NH4]+	227.02964	155.5
[M+K]+	247.95898	144.1
[M+H-H2O]+	191.99308	129.2
[M+HCOO]-	253.99402	151.1
[M+CH3COO]-	268.00967	180.9
[M+Na-2H]-	229.97049	135.2
[M]+	208.99527	137.6
[M]-	208.99637	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe