CID 130871727

Schembl23214036

Structural Information

Molecular Formula

C₆H₃ClF₃NO₂S

SMILES

COC(=O)C1=C(SC(=N1)Cl)C(F)(F)F

InChI

InChI=1S/C6H3ClF3NO2S/c1-13-4(12)2-3(6(8,9)10)14-5(7)11-2/h1H3

InChIKey

RIVPBFZZSRBCHQ-UHFFFAOYSA-N

Compound name

methyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 244.95251 Da
Monoisotopic Mass: 3.0
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]+	245.95979	140.5
[M+Na]+	267.94173	152.2
[M-H]-	243.94523	140.2
[M+NH4]+	262.98633	160.2
[M+K]+	283.91567	148.6
[M+H-H2O]+	227.94977	133.6
[M+HCOO]-	289.95071	150.6
[M+CH3COO]-	303.96636	186.1
[M+Na-2H]-	265.92718	140.9
[M]+	244.95196	142.8
[M]-	244.95306	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe